methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate

C14H17N3O2 — CID 115537508

IUPACmethyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cccnc2C#N)C1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)12-5-3-7-17(10-12)9-11-4-2-6-16-13(11)8-15/h2,4,6,12H,3,5,7,9-10H2,1H3/t12-/m0/s1
InChIKeyLRQUMADRFOHLMF-LBPRGKRZSA-N
MW259.31 g/mol
LogP1.34
Rot. Bonds3

About methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate

methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 115537508) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID115537508
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cccnc2C#N)C1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)12-5-3-7-17(10-12)9-11-4-2-6-16-13(11)8-15/h2,4,6,12H,3,5,7,9-10H2,1H3/t12-/m0/s1
InChIKeyLRQUMADRFOHLMF-LBPRGKRZSA-N
XLogP1.34
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-3-yl]acetic acid
CID 62893419
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 62894272
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 106545929
3-[(3-propoxypiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 62919235
3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63169618
ethyl 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62895670
3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
CID 55153333

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate (CID 115537508) is methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2cccnc2C#N)C1.
What is the InChIKey of methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is LRQUMADRFOHLMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)12-5-3-7-17(10-12)9-11-4-2-6-16-13(11)8-15/h2,4,6,12H,3,5,7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate?
methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 115537508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).