methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate

C12H12FNO4 — CID 167021138

IUPACmethyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(NC(=O)C2CC2)cc1F
InChIInChI=1S/C12H12FNO4/c1-18-12(17)7-4-10(15)9(5-8(7)13)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16)
InChIKeyMJGDJNIMXNSJIB-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.67
Rot. Bonds3

About methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate

methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate (PubChem CID 167021138) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
PubChem CID167021138
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(NC(=O)C2CC2)cc1F
InChIInChI=1S/C12H12FNO4/c1-18-12(17)7-4-10(15)9(5-8(7)13)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16)
InChIKeyMJGDJNIMXNSJIB-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540
methyl 2,4-difluoro-5-[(1-propanoylpiperidine-3-carbonyl)amino]benzoate
CID 87008429
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
ethane;methyl 5-methyl-2-[(4-methylcyclohexanecarbonyl)amino]benzoate
CID 143625975
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-acetyl-2-fluoro-4-hydroxybenzoate
CID 169443654
methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
CID 71940867
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
N-(2-methoxy-4,5-dimethylphenyl)cyclopropanecarboxamide
CID 110776819

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate?
The IUPAC name of methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate (CID 167021138) is methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate.
What is the SMILES notation for methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate?
The canonical SMILES for methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate is COC(=O)c1cc(O)c(NC(=O)C2CC2)cc1F.
What is the InChIKey of methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate?
The InChIKey is MJGDJNIMXNSJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-12(17)7-4-10(15)9(5-8(7)13)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16).
What are the key properties of methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate?
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate has a molecular weight of 253.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 167021138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).