methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate

C17H20ClNO3 — CID 38591349

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccccc1Cl
InChIInChI=1S/C17H20ClNO3/c1-22-17(21)11-15(13-8-4-5-9-14(13)18)19-16(20)10-12-6-2-3-7-12/h2,4-6,8-9,12,15H,3,7,10-11H2,1H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyUCVKCKNZKUCYJG-DOMZBBRYSA-N
MW321.80 g/mol
LogP3.42
Rot. Bonds6

About methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate

methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate (PubChem CID 38591349) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
PubChem CID38591349
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccccc1Cl
InChIInChI=1S/C17H20ClNO3/c1-22-17(21)11-15(13-8-4-5-9-14(13)18)19-16(20)10-12-6-2-3-7-12/h2,4-6,8-9,12,15H,3,7,10-11H2,1H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyUCVKCKNZKUCYJG-DOMZBBRYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
CID 30371855
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 4-[[(1R)-1-(2-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoylamino]piperidine-1-carboxylate
CID 95171477
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 95769163
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-[3-(4-fluorophenyl)butanoylamino]propanoate
CID 55925524
2-[(1S)-cyclopent-2-en-1-yl]-N-[(1R)-1,2-diphenylethyl]acetamide
CID 34189438

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate (CID 38591349) is methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate?
The InChIKey is UCVKCKNZKUCYJG-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-22-17(21)11-15(13-8-4-5-9-14(13)18)19-16(20)10-12-6-2-3-7-12/h2,4-6,8-9,12,15H,3,7,10-11H2,1H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate has a molecular weight of 321.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 38591349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).