5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H17F2NO4 — CID 125132118

IUPAC5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)cc1C(=O)O
InChIInChI=1S/C18H17F2NO4/c1-9-12(18(23)24)6-10(25-9)8-21(2)17(22)14-7-13(14)11-4-3-5-15(19)16(11)20/h3-6,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyIBAKOOZKFAAGRX-UONOGXRCSA-N
MW349.33 g/mol
LogP3.33
Rot. Bonds5

About 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 125132118) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID125132118
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)cc1C(=O)O
InChIInChI=1S/C18H17F2NO4/c1-9-12(18(23)24)6-10(25-9)8-21(2)17(22)14-7-13(14)11-4-3-5-15(19)16(11)20/h3-6,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyIBAKOOZKFAAGRX-UONOGXRCSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[[methyl-[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 125132026
2-methyl-5-[[methyl-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 125119372
2-methyl-5-[[methyl-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 119221844
4-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687567
4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687540
5-[[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221762
2-methyl-5-[[methyl-[(4R)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125152313
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738
5-[[2-(3-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222703
N-(1-aminopropan-2-yl)-2-(2,3-difluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 119585310
2-[cyclopropyl-[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]acetic acid
CID 124703141
5-[[[1-(furan-2-carbonyl)piperidine-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222428

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 125132118) is 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)cc1C(=O)O.
What is the InChIKey of 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IBAKOOZKFAAGRX-UONOGXRCSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-9-12(18(23)24)6-10(25-9)8-21(2)17(22)14-7-13(14)11-4-3-5-15(19)16(11)20/h3-6,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 349.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 125132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).