(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

C14H16FN3O2 — CID 69409369

IUPAC(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-10-8-14(9-16,5-6-18(10)13(19)20)17-12-4-2-3-11(15)7-12/h2-4,7,10,17H,5-6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyXFWTUWDAYKOAMO-IINYFYTJSA-N
MW277.30 g/mol
LogP2.66
Rot. Bonds2

About (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (PubChem CID 69409369) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
PubChem CID69409369
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESC[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-10-8-14(9-16,5-6-18(10)13(19)20)17-12-4-2-3-11(15)7-12/h2-4,7,10,17H,5-6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyXFWTUWDAYKOAMO-IINYFYTJSA-N
XLogP2.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
CID 68663847
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863
8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
CID 81320438
2-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 67451439
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 71117238
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (CID 69409369) is (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is C[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)O.
What is the InChIKey of (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is XFWTUWDAYKOAMO-IINYFYTJSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-10-8-14(9-16,5-6-18(10)13(19)20)17-12-4-2-3-11(15)7-12/h2-4,7,10,17H,5-6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1.
What are the key properties of (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69409369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).