ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4575345

Chemical ID:

4575345

Name [?]:

isobutyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

SMILES [?]:

CC(C)COC(=O)N1CCCC1C(=O)Nc2ccc(cc2)OC

InChi [?]:

InChI=1/C17H24N2O4/c1-12(2)11-23-17(21)19-10-4-5-15(19)16(20)18-13-6-8-14(22-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,3,23,10,11,17,21,18,20,9,4,2,16,19,12,13,6,15,8,14,7,22,5/E:(1,2)(6,7)(8,9)/rA:23cCCCCOCONCCCCCONCCCCCCOC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄N₂O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	9.10772
Area:	544.996
Solvation:	-4.51719
Coulombic:	-56.9683

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	320.384
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.36
LogP (Chemaxon):	2.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value