methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate

C22H21ClFNO4 — CID 92761001

IUPACmethyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(F)cc1Cl)[C@@H]1C=C[C@H](NC(=O)c2ccccc2OC)C1
InChIInChI=1S/C22H21ClFNO4/c1-28-19-6-4-3-5-17(19)21(26)25-15-9-7-13(11-15)20(22(27)29-2)16-10-8-14(24)12-18(16)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,25,26)/t13-,15+,20+/m1/s1
InChIKeySGDZHWQSGOJFFI-AFBRZQFHSA-N
MW417.86 g/mol
LogP4.12
Rot. Bonds6

About methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate

methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 92761001) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID92761001
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Namemethyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(F)cc1Cl)[C@@H]1C=C[C@H](NC(=O)c2ccccc2OC)C1
InChIInChI=1S/C22H21ClFNO4/c1-28-19-6-4-3-5-17(19)21(26)25-15-9-7-13(11-15)20(22(27)29-2)16-10-8-14(24)12-18(16)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,25,26)/t13-,15+,20+/m1/s1
InChIKeySGDZHWQSGOJFFI-AFBRZQFHSA-N
XLogP4.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 92761001) is methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)[C@H](c1ccc(F)cc1Cl)[C@@H]1C=C[C@H](NC(=O)c2ccccc2OC)C1.
What is the InChIKey of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is SGDZHWQSGOJFFI-AFBRZQFHSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-28-19-6-4-3-5-17(19)21(26)25-15-9-7-13(11-15)20(22(27)29-2)16-10-8-14(24)12-18(16)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,25,26)/t13-,15+,20+/m1/s1.
What are the key properties of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 417.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 92761001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).