methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate

C16H20ClNO3 — CID 804141

IUPACmethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate
SMILESCOC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C16H20ClNO3/c1-21-16(20)14(12-4-2-3-5-12)15(19)18-10-11-6-8-13(17)9-7-11/h6-9,12,14H,2-5,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyYFJDBKPBFUPBHN-AWEZNQCLSA-N
MW309.79 g/mol
LogP2.94
Rot. Bonds5

About methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate

methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate (PubChem CID 804141) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate
PubChem CID804141
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate
SMILESCOC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C16H20ClNO3/c1-21-16(20)14(12-4-2-3-5-12)15(19)18-10-11-6-8-13(17)9-7-11/h6-9,12,14H,2-5,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyYFJDBKPBFUPBHN-AWEZNQCLSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
N-(2-amino-1-cyclohexylethyl)-2-[(4-chlorophenyl)methylcarbamoylamino]acetamide;hydrochloride
CID 119590150
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
dimethyl 2-cyclohexylpropanedioate
CID 2793740
N-[(4-chlorophenyl)methyl]-2-(cyclooctylamino)acetamide
CID 9265296
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]acetate
CID 83982541
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate (CID 804141) is methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate is COC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCC1.
What is the InChIKey of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate?
The InChIKey is YFJDBKPBFUPBHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-21-16(20)14(12-4-2-3-5-12)15(19)18-10-11-6-8-13(17)9-7-11/h6-9,12,14H,2-5,10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate?
methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate has a molecular weight of 309.79 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cyclopentyl-3-oxopropanoate is sourced from PubChem (CID 804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).