(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide

C14H18ClFN2O — CID 131911519

IUPAC(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O/c1-2-18-8-4-7-12(18)14(19)17-9-10-5-3-6-11(15)13(10)16/h3,5-6,12H,2,4,7-9H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyKHIXISRTKGVCJE-LBPRGKRZSA-N
MW284.76 g/mol
LogP2.58
Rot. Bonds4

About (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide

(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 131911519) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
PubChem CID131911519
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O/c1-2-18-8-4-7-12(18)14(19)17-9-10-5-3-6-11(15)13(10)16/h3,5-6,12H,2,4,7-9H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyKHIXISRTKGVCJE-LBPRGKRZSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
N-benzyl-1-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 102502878
trans-(1R,2R)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 139576412
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (CID 131911519) is (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is CCN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is KHIXISRTKGVCJE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-2-18-8-4-7-12(18)14(19)17-9-10-5-3-6-11(15)13(10)16/h3,5-6,12H,2,4,7-9H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 284.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 131911519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).