methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate

C14H16F2N2O3 — CID 102778214

IUPACmethyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2NCCC2C)c(F)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-7-3-4-17-12(7)13(19)18-11-5-8(14(20)21-2)9(15)6-10(11)16/h5-7,12,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyKJTSWYLCCVUJJU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.69
Rot. Bonds3

About methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate

methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate (PubChem CID 102778214) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
PubChem CID102778214
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2NCCC2C)c(F)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-7-3-4-17-12(7)13(19)18-11-5-8(14(20)21-2)9(15)6-10(11)16/h5-7,12,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyKJTSWYLCCVUJJU-UHFFFAOYSA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-5-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067256
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
CID 43712858
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
3-methyl-N-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxamide
CID 102779633
N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777994
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-3-methylpyrrolidine-2-carboxamide
CID 102778058
methyl 5-methyl-2-[(3-methylpiperidine-2-carbonyl)amino]benzoate
CID 107067304
N-(2-methoxyphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102776806
methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
CID 71940867

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate (CID 102778214) is methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)C2NCCC2C)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate?
The InChIKey is KJTSWYLCCVUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-7-3-4-17-12(7)13(19)18-11-5-8(14(20)21-2)9(15)6-10(11)16/h5-7,12,17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate?
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate has a molecular weight of 298.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 102778214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).