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Chemical ID: 5094590

Chemical ID:

5094590

Name [?]:

benzyl 2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate

SMILES [?]:

c1ccc(cc1)COC(=O)N2CCCC2C(=O)NC3CCCC3

InChi [?]:

InChI=1/C18H24N2O3/c21-17(19-15-9-4-5-10-15)16-11-6-12-20(16)18(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,21,22,13,3,5,20,23,14,12,7,4,19,15,16,9,18,11,17,10,8/E:(2,3)(4,5)(7,8)(9,10)/rA:23cCCCCCCCOCONCCCCCONCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3374
Area:	543.642
Solvation:	-3.25369
Coulombic:	-51.9135

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	316.395
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.77
LogP (Chemaxon):	2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value