methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate

C13H16N4O2 — CID 99848347

IUPACmethyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](Nc2ccc(C#N)nc2)C1
InChIInChI=1S/C13H16N4O2/c1-19-13(18)17-6-2-3-12(9-17)16-11-5-4-10(7-14)15-8-11/h4-5,8,12,16H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyKYQWRRJBIXUUHR-LBPRGKRZSA-N
MW260.30 g/mol
LogP1.60
Rot. Bonds2

About methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate

methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 99848347) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID99848347
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](Nc2ccc(C#N)nc2)C1
InChIInChI=1S/C13H16N4O2/c1-19-13(18)17-6-2-3-12(9-17)16-11-5-4-10(7-14)15-8-11/h4-5,8,12,16H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyKYQWRRJBIXUUHR-LBPRGKRZSA-N
XLogP1.60
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate (CID 99848347) is methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](Nc2ccc(C#N)nc2)C1.
What is the InChIKey of methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is KYQWRRJBIXUUHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-19-13(18)17-6-2-3-12(9-17)16-11-5-4-10(7-14)15-8-11/h4-5,8,12,16H,2-3,6,9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate?
methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(6-cyano-3-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 99848347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).