4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid

C19H17F2NO4 — CID 124688125

IUPAC4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C19H17F2NO4/c1-26-17-6-10(2-4-12(17)19(24)25)9-22-18(23)14-8-13(14)11-3-5-15(20)16(21)7-11/h2-7,13-14H,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyZKPWEVZMAVWZRV-ZIAGYGMSSA-N
MW361.34 g/mol
LogP3.09
Rot. Bonds6

About 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid

4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 124688125) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID124688125
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C19H17F2NO4/c1-26-17-6-10(2-4-12(17)19(24)25)9-22-18(23)14-8-13(14)11-3-5-15(20)16(21)7-11/h2-7,13-14H,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyZKPWEVZMAVWZRV-ZIAGYGMSSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688322
4-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688195
trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 99805849
4-[[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688196
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
5-[[[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688324
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
2-methoxy-5-[[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]benzoic acid
CID 124688311
4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 86851617

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid (CID 124688125) is 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid is COc1cc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is ZKPWEVZMAVWZRV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-26-17-6-10(2-4-12(17)19(24)25)9-22-18(23)14-8-13(14)11-3-5-15(20)16(21)7-11/h2-7,13-14H,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14-/m1/s1.
What are the key properties of 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 361.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 124688125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).