(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide

C15H20ClFN2O2 — CID 128983915

IUPAC(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2Cl)N(C)C1
InChIInChI=1S/C15H20ClFN2O2/c1-19-9-12(21-2)8-14(19)15(20)18-6-5-10-3-4-11(17)7-13(10)16/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyQIHPYQBFLFAONB-JSGCOSHPSA-N
MW314.79 g/mol
LogP1.86
Rot. Bonds5

About (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide

(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 128983915) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
PubChem CID128983915
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2Cl)N(C)C1
InChIInChI=1S/C15H20ClFN2O2/c1-19-9-12(21-2)8-14(19)15(20)18-6-5-10-3-4-11(17)7-13(10)16/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyQIHPYQBFLFAONB-JSGCOSHPSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625878
trans-(1S,2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625877
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 56789792
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
(2S,4S)-4-methoxy-1-methyl-N-(2-pyrrol-1-ylethyl)pyrrolidine-2-carboxamide
CID 128985002
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71463306
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968
(2S,4S)-4-methoxy-1-methyl-N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 154757211
(2S,4S)-4-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 128980178
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 71919055
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(methanesulfonamido)-2-methylpropanamide
CID 71929526

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide (CID 128983915) is (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2Cl)N(C)C1.
What is the InChIKey of (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The InChIKey is QIHPYQBFLFAONB-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-19-9-12(21-2)8-14(19)15(20)18-6-5-10-3-4-11(17)7-13(10)16/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,18,20)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 314.79 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 128983915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).