ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6595365

Chemical ID:

6595365

Name [?]:

pyrrolidin-1-ylcarbonylmethyl 4-diethylaminobenzoate

SMILES [?]:

CCN(CC)c1ccc(cc1)C(=O)OCC(=O)N2CCCC2

InChi [?]:

InChI=1/C17H24N2O3/c1-3-18(4-2)15-9-7-14(8-10-15)17(21)22-13-16(20)19-11-5-6-12-19/h7-10H,3-6,11-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,20,21,8,10,7,11,19,22,15,9,6,16,12,3,18,17,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCNCCCCCCCCCOOCCONCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2193
Area:	539.094
Solvation:	-3.25807
Coulombic:	-42.8579

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	304.384
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.83
LogP (Chemaxon):	2.04

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