methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

C24H27NO5 — CID 93293995

IUPACmethyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C24H27NO5/c1-4-30-21-13-8-17(9-14-21)23(26)25-19-10-5-18(15-19)22(24(27)29-3)16-6-11-20(28-2)12-7-16/h5-14,18-19,22H,4,15H2,1-3H3,(H,25,26)/t18-,19-,22-/m1/s1
InChIKeyAANMPBIXPPSYJS-WOIUINJBSA-N
MW409.48 g/mol
LogP3.73
Rot. Bonds8

About methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (PubChem CID 93293995) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
PubChem CID93293995
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C24H27NO5/c1-4-30-21-13-8-17(9-14-21)23(26)25-19-10-5-18(15-19)22(24(27)29-3)16-6-11-20(28-2)12-7-16/h5-14,18-19,22H,4,15H2,1-3H3,(H,25,26)/t18-,19-,22-/m1/s1
InChIKeyAANMPBIXPPSYJS-WOIUINJBSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93295609
methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102372
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 45001600
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
4-ethoxy-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 74613821
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (CID 93293995) is methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is CCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The InChIKey is AANMPBIXPPSYJS-WOIUINJBSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-30-21-13-8-17(9-14-21)23(26)25-19-10-5-18(15-19)22(24(27)29-3)16-6-11-20(28-2)12-7-16/h5-14,18-19,22H,4,15H2,1-3H3,(H,25,26)/t18-,19-,22-/m1/s1.
What are the key properties of methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate has a molecular weight of 409.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 93293995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).