methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

C22H21Cl2NO4 — CID 93295609

IUPACmethyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)[C@H](c1ccc(OC)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H21Cl2NO4/c1-28-19-7-4-13(5-8-19)20(22(27)29-2)14-3-6-18(11-14)25-21(26)15-9-16(23)12-17(24)10-15/h3-10,12,14,18,20H,11H2,1-2H3,(H,25,26)/t14-,18+,20+/m0/s1
InChIKeyIBTLBXPTDZXHIU-BOUXLOLZSA-N
MW434.32 g/mol
LogP4.63
Rot. Bonds6

About methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate

methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (PubChem CID 93295609) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
PubChem CID93295609
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Namemethyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)[C@H](c1ccc(OC)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C22H21Cl2NO4/c1-28-19-7-4-13(5-8-19)20(22(27)29-2)14-3-6-18(11-14)25-21(26)15-9-16(23)12-17(24)10-15/h3-10,12,14,18,20H,11H2,1-2H3,(H,25,26)/t14-,18+,20+/m0/s1
InChIKeyIBTLBXPTDZXHIU-BOUXLOLZSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.63
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

methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295740
methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93293995
methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102372
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46082366
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
methyl (2R)-2-(4-methoxyphenyl)-2-[(2R)-piperidin-1-ium-2-yl]acetate
CID 101024095
methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate
CID 101024094
methyl 2-(2-fluorophenyl)-2-[4-[(2,4,6-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102407
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate (CID 93295609) is methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is COC(=O)[C@H](c1ccc(OC)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
The InChIKey is IBTLBXPTDZXHIU-BOUXLOLZSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-28-19-7-4-13(5-8-19)20(22(27)29-2)14-3-6-18(11-14)25-21(26)15-9-16(23)12-17(24)10-15/h3-10,12,14,18,20H,11H2,1-2H3,(H,25,26)/t14-,18+,20+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate?
methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate has a molecular weight of 434.32 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 93295609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).