5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid

C19H17F2NO4 — CID 124688322

IUPAC5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C19H17F2NO4/c1-26-17-5-2-10(6-14(17)19(24)25)9-22-18(23)13-8-12(13)11-3-4-15(20)16(21)7-11/h2-7,12-13H,8-9H2,1H3,(H,22,23)(H,24,25)/t12-,13-/m0/s1
InChIKeyFIUTTYKSOXDAGH-STQMWFEESA-N
MW361.34 g/mol
LogP3.09
Rot. Bonds6

About 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid

5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 124688322) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID124688322
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C19H17F2NO4/c1-26-17-5-2-10(6-14(17)19(24)25)9-22-18(23)13-8-12(13)11-3-4-15(20)16(21)7-11/h2-7,12-13H,8-9H2,1H3,(H,22,23)(H,24,25)/t12-,13-/m0/s1
InChIKeyFIUTTYKSOXDAGH-STQMWFEESA-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 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688125
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
trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 99805849
4-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688195
2-methoxy-5-[[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]benzoic acid
CID 124688311
4-[[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688196
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384671

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid (CID 124688322) is 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is FIUTTYKSOXDAGH-STQMWFEESA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-26-17-5-2-10(6-14(17)19(24)25)9-22-18(23)13-8-12(13)11-3-4-15(20)16(21)7-11/h2-7,12-13H,8-9H2,1H3,(H,22,23)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[(1S,2R)-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 5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 124688322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).