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

C24H25F2NO5 — CID 92761836

IUPACethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
SMILESCCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1C=C[C@H](NC(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H25F2NO5/c1-4-32-24(29)22(15-6-8-20(30-2)21(12-15)31-3)14-5-7-19(11-14)27-23(28)16-9-17(25)13-18(26)10-16/h5-10,12-14,19,22H,4,11H2,1-3H3,(H,27,28)/t14-,19-,22-/m0/s1
InChIKeyHVARHDAWKQCAGC-DVXDUOKCSA-N
MW445.46 g/mol
LogP4.00
Rot. Bonds8

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

ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate (PubChem CID 92761836) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
PubChem CID92761836
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Nameethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
SMILESCCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1C=C[C@H](NC(=O)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H25F2NO5/c1-4-32-24(29)22(15-6-8-20(30-2)21(12-15)31-3)14-5-7-19(11-14)27-23(28)16-9-17(25)13-18(26)10-16/h5-10,12-14,19,22H,4,11H2,1-3H3,(H,27,28)/t14-,19-,22-/m0/s1
InChIKeyHVARHDAWKQCAGC-DVXDUOKCSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate 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

ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
CID 46102503
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761316
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate (CID 92761836) is ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate is CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1C=C[C@H](NC(=O)c2cc(F)cc(F)c2)C1.
What is the InChIKey of ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is HVARHDAWKQCAGC-DVXDUOKCSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-4-32-24(29)22(15-6-8-20(30-2)21(12-15)31-3)14-5-7-19(11-14)27-23(28)16-9-17(25)13-18(26)10-16/h5-10,12-14,19,22H,4,11H2,1-3H3,(H,27,28)/t14-,19-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 445.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 92761836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).