[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

C17H19ClN2O3S — CID 7821280

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H19ClN2O3S/c1-12(24-14-6-4-13(18)5-7-14)16(22)23-10-15(21)20-17(11-19)8-2-3-9-17/h4-7,12H,2-3,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyZPBXRXXFWALQTO-GFCCVEGCSA-N
MW366.87 g/mol
LogP3.32
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821280) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821280
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H19ClN2O3S/c1-12(24-14-6-4-13(18)5-7-14)16(22)23-10-15(21)20-17(11-19)8-2-3-9-17/h4-7,12H,2-3,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyZPBXRXXFWALQTO-GFCCVEGCSA-N
XLogP3.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821271
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821272
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
N-(1-cyanocyclopentyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 87017619
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 9170659
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324394
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773143
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821280) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is ZPBXRXXFWALQTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-12(24-14-6-4-13(18)5-7-14)16(22)23-10-15(21)20-17(11-19)8-2-3-9-17/h4-7,12H,2-3,8-10H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 366.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).