benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate

C21H20ClN3O3 — CID 59044320

IUPACbenzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c22-17-9-4-8-16(12-17)18(13-23)24-20(26)19-10-5-11-25(19)21(27)28-14-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,14H2,(H,24,26)/t18?,19-/m0/s1
InChIKeyWBWOTEKYVKEOBM-GGYWPGCISA-N
MW397.86 g/mol
LogP3.82
Rot. Bonds5

About benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59044320) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59044320
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namebenzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c22-17-9-4-8-16(12-17)18(13-23)24-20(26)19-10-5-11-25(19)21(27)28-14-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,14H2,(H,24,26)/t18?,19-/m0/s1
InChIKeyWBWOTEKYVKEOBM-GGYWPGCISA-N
XLogP3.82
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 10295365
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CID 90803952
(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 90831090
benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate
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benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
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benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
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benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
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benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59044320) is benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate is N#CC(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WBWOTEKYVKEOBM-GGYWPGCISA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-9-4-8-16(12-17)18(13-23)24-20(26)19-10-5-11-25(19)21(27)28-14-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,14H2,(H,24,26)/t18?,19-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59044320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).