methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate

C15H18F2N2O3 — CID 71204714

IUPACmethyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CN2)cc1
InChIInChI=1S/C15H18F2N2O3/c1-9(10-3-5-11(6-4-10)14(21)22-2)19-13(20)12-7-15(16,17)8-18-12/h3-6,9,12,18H,7-8H2,1-2H3,(H,19,20)/t9-,12+/m0/s1
InChIKeyJMGJDQSYDPLHPH-JOYOIKCWSA-N
MW312.32 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 71204714) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID71204714
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namemethyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CN2)cc1
InChIInChI=1S/C15H18F2N2O3/c1-9(10-3-5-11(6-4-10)14(21)22-2)19-13(20)12-7-15(16,17)8-18-12/h3-6,9,12,18H,7-8H2,1-2H3,(H,19,20)/t9-,12+/m0/s1
InChIKeyJMGJDQSYDPLHPH-JOYOIKCWSA-N
XLogP1.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71204704
tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 71187444
tert-butyl (2R)-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 122530124
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81349681
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 71187534
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
(2R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 104914369
4-methoxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61213616
(2S)-N-[1-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 75495928
(2R)-N-[(1R)-1-[4-(difluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175925248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate (CID 71204714) is methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CN2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is JMGJDQSYDPLHPH-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-9(10-3-5-11(6-4-10)14(21)22-2)19-13(20)12-7-15(16,17)8-18-12/h3-6,9,12,18H,7-8H2,1-2H3,(H,19,20)/t9-,12+/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 312.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 71204714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).