ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate

C26H31NO3 — CID 92760584

IUPACethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1C=C[C@H](NC(=O)c2cccc(C)c2C)C1
InChIInChI=1S/C26H31NO3/c1-6-30-26(29)24(21-13-16(2)12-17(3)14-21)20-10-11-22(15-20)27-25(28)23-9-7-8-18(4)19(23)5/h7-14,20,22,24H,6,15H2,1-5H3,(H,27,28)/t20-,22-,24-/m0/s1
InChIKeyXIZPJCODBIISTD-SSPYTLHUSA-N
MW405.54 g/mol
LogP4.94
Rot. Bonds6

About ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate

ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate (PubChem CID 92760584) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
PubChem CID92760584
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Nameethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1C=C[C@H](NC(=O)c2cccc(C)c2C)C1
InChIInChI=1S/C26H31NO3/c1-6-30-26(29)24(21-13-16(2)12-17(3)14-21)20-10-11-22(15-20)27-25(28)23-9-7-8-18(4)19(23)5/h7-14,20,22,24H,6,15H2,1-5H3,(H,27,28)/t20-,22-,24-/m0/s1
InChIKeyXIZPJCODBIISTD-SSPYTLHUSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93293947
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 67989197
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate (CID 92760584) is ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate is CCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1C=C[C@H](NC(=O)c2cccc(C)c2C)C1.
What is the InChIKey of ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate?
The InChIKey is XIZPJCODBIISTD-SSPYTLHUSA-N. The full InChI is InChI=1S/C26H31NO3/c1-6-30-26(29)24(21-13-16(2)12-17(3)14-21)20-10-11-22(15-20)27-25(28)23-9-7-8-18(4)19(23)5/h7-14,20,22,24H,6,15H2,1-5H3,(H,27,28)/t20-,22-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate?
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate has a molecular weight of 405.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate is sourced from PubChem (CID 92760584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).