methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate

C14H15ClF2N2O3 — CID 141341418

IUPACmethyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C14H15ClF2N2O3/c1-22-14(21)7-2-8(12(17)10(15)3-7)5-19-13(20)11-4-9(16)6-18-11/h2-3,9,11,18H,4-6H2,1H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyHEBJHTVCZXIHGM-KOLCDFICSA-N
MW332.73 g/mol
LogP1.58
Rot. Bonds4

About methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate

methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate (PubChem CID 141341418) has the molecular formula C14H15ClF2N2O3 and a molecular weight of 332.73 g/mol. Its IUPAC name is methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
PubChem CID141341418
Molecular FormulaC14H15ClF2N2O3
Molecular Weight332.73 g/mol
Exact Mass332.07
IUPAC Namemethyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1
InChIInChI=1S/C14H15ClF2N2O3/c1-22-14(21)7-2-8(12(17)10(15)3-7)5-19-13(20)11-4-9(16)6-18-11/h2-3,9,11,18H,4-6H2,1H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyHEBJHTVCZXIHGM-KOLCDFICSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-chloro-6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-4-carboxylate
CID 126623338
3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 130322281
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
2-tert-butyl-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118324895
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
(2R,4R)-N-(cyclopropylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 129493468
(2S,4R)-4-fluoro-N-propylpyrrolidine-2-carboxamide
CID 129321630
N-(cyclopropylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 121199959
(2R,4S)-4-fluoro-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 131160678
(2S,4S)-N-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28944036

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate (CID 141341418) is methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate is COC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1.
What is the InChIKey of methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate?
The InChIKey is HEBJHTVCZXIHGM-KOLCDFICSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3/c1-22-14(21)7-2-8(12(17)10(15)3-7)5-19-13(20)11-4-9(16)6-18-11/h2-3,9,11,18H,4-6H2,1H3,(H,19,20)/t9-,11+/m1/s1.
What are the key properties of methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate?
methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate has a molecular weight of 332.73 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 141341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).