methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate

C13H15FN2O4 — CID 43703157

IUPACmethyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)C2CC(O)CN2)c1
InChIInChI=1S/C13H15FN2O4/c1-20-13(19)7-2-3-9(14)10(4-7)16-12(18)11-5-8(17)6-15-11/h2-4,8,11,15,17H,5-6H2,1H3,(H,16,18)
InChIKeyLEYDMMXEDCYEIX-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.27
Rot. Bonds3

About methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate

methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate (PubChem CID 43703157) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
PubChem CID43703157
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)C2CC(O)CN2)c1
InChIInChI=1S/C13H15FN2O4/c1-20-13(19)7-2-3-9(14)10(4-7)16-12(18)11-5-8(17)6-15-11/h2-4,8,11,15,17H,5-6H2,1H3,(H,16,18)
InChIKeyLEYDMMXEDCYEIX-UHFFFAOYSA-N
XLogP0.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
CID 154890569
methyl 3-[(4-methoxypyrrolidine-2-carbonyl)amino]-4-methylbenzoate
CID 61213741
N-(2,5-difluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214007
methyl 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2-methylbenzoate
CID 119775407
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
4-hydroxy-N-(2-hydroxy-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 102695323
N-(2-chloro-4-fluorophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43150554
4-hydroxy-N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119709484
N-(5-chloro-2-ethoxyphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 54862651
N-(2,4-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120810

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate (CID 43703157) is methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)C2CC(O)CN2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate?
The InChIKey is LEYDMMXEDCYEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-13(19)7-2-3-9(14)10(4-7)16-12(18)11-5-8(17)6-15-11/h2-4,8,11,15,17H,5-6H2,1H3,(H,16,18).
What are the key properties of methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate?
methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate has a molecular weight of 282.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 43703157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).