methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate

C13H15FN2O3 — CID 63007212

IUPACmethyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)C2CCNC2)c1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)8-2-3-10(14)11(6-8)16-12(17)9-4-5-15-7-9/h2-3,6,9,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyNLIVGICMYWXLOS-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.16
Rot. Bonds3

About methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate

methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate (PubChem CID 63007212) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
PubChem CID63007212
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)C2CCNC2)c1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)8-2-3-10(14)11(6-8)16-12(17)9-4-5-15-7-9/h2-3,6,9,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyNLIVGICMYWXLOS-UHFFFAOYSA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007340
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
(3R)-N-(2-fluorophenyl)pyrrolidine-3-carboxamide
CID 94915553
N-(2-fluoro-4,5-dimethoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119778132
N-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708623
methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
CID 43703157
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
(3S)-N-(5-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 81124041
N-(2-fluoro-5-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119264146
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate (CID 63007212) is methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate is COC(=O)c1ccc(F)c(NC(=O)C2CCNC2)c1.
What is the InChIKey of methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate?
The InChIKey is NLIVGICMYWXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-19-13(18)8-2-3-10(14)11(6-8)16-12(17)9-4-5-15-7-9/h2-3,6,9,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate?
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate has a molecular weight of 266.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate is sourced from PubChem (CID 63007212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).