methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate

C14H17N3O2 — CID 125138637

IUPACmethyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1C
InChIInChI=1S/C14H17N3O2/c1-10-9-17(7-6-12(10)14(18)19-2)13-5-3-4-11(8-15)16-13/h3-5,10,12H,6-7,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyPPKRWQCJAJYBKR-ZYHUDNBSSA-N
MW259.31 g/mol
LogP1.59
Rot. Bonds2

About methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate

methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate (PubChem CID 125138637) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
PubChem CID125138637
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1C
InChIInChI=1S/C14H17N3O2/c1-10-9-17(7-6-12(10)14(18)19-2)13-5-3-4-11(8-15)16-13/h3-5,10,12H,6-7,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyPPKRWQCJAJYBKR-ZYHUDNBSSA-N
XLogP1.59
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl 4-(6-cyano-2-pyridinyl)morpholine-2-carboxylate
CID 78995503
1-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-cyclohexylurea
CID 133392231
1-(6-cyano-2-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345350
N-[1-(6-cyano-2-pyridinyl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166605930
6-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64595716
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
6-(4-aminopiperidin-1-yl)pyridine-2-carbonitrile
CID 64587586
1-(6-cyano-2-pyridinyl)-2-methylpiperidine-4-carboxylic acid
CID 106742720
N-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]cyclobutanecarboxamide
CID 163357560
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880
6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 86814552
1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 64588741

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate (CID 125138637) is methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate is COC(=O)[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1C.
What is the InChIKey of methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is PPKRWQCJAJYBKR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-9-17(7-6-12(10)14(18)19-2)13-5-3-4-11(8-15)16-13/h3-5,10,12H,6-7,9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate?
methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 125138637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).