(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide

C14H16FN3O — CID 128987189

IUPAC(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H16FN3O/c1-9-6-18(8-12(9)14(17)19)7-10-2-3-13(15)11(4-10)5-16/h2-4,9,12H,6-8H2,1H3,(H2,17,19)/t9-,12-/m1/s1
InChIKeySOUNSKQRZZBIBC-BXKDBHETSA-N
MW261.30 g/mol
LogP1.25
Rot. Bonds3

About (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128987189) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128987189
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H16FN3O/c1-9-6-18(8-12(9)14(17)19)7-10-2-3-13(15)11(4-10)5-16/h2-4,9,12H,6-8H2,1H3,(H2,17,19)/t9-,12-/m1/s1
InChIKeySOUNSKQRZZBIBC-BXKDBHETSA-N
XLogP1.25
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960
(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
2-fluoro-5-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzonitrile
CID 102978174
methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
CID 97320861
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
CID 107881727
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide (CID 128987189) is (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is SOUNSKQRZZBIBC-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-9-6-18(8-12(9)14(17)19)7-10-2-3-13(15)11(4-10)5-16/h2-4,9,12H,6-8H2,1H3,(H2,17,19)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 261.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128987189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).