[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C18H23NO4 — CID 9065814

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)C[C@@H]2C=CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-13(23-17(20)11-14-5-3-4-6-14)18(21)19-12-15-7-9-16(22-2)10-8-15/h3,5,7-10,13-14H,4,6,11-12H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyBXXQOQNKZXZBMY-UONOGXRCSA-N
MW317.39 g/mol
LogP2.60
Rot. Bonds7

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065814) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9065814
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)C[C@@H]2C=CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-13(23-17(20)11-14-5-3-4-6-14)18(21)19-12-15-7-9-16(22-2)10-8-15/h3,5,7-10,13-14H,4,6,11-12H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyBXXQOQNKZXZBMY-UONOGXRCSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999622
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065896
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632417
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9065814) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)C[C@@H]2C=CCC2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is BXXQOQNKZXZBMY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(23-17(20)11-14-5-3-4-6-14)18(21)19-12-15-7-9-16(22-2)10-8-15/h3,5,7-10,13-14H,4,6,11-12H2,1-2H3,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).