(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile

C9H16N2 — CID 118178666

IUPAC(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile
SMILESCCN1C[C@@H](C#N)CC[C@@H]1C
InChIInChI=1S/C9H16N2/c1-3-11-7-9(6-10)5-4-8(11)2/h8-9H,3-5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKBQHGCVGJVGUOP-DTWKUNHWSA-N
MW152.24 g/mol
LogP1.63
Rot. Bonds1

About (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile

(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile (PubChem CID 118178666) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile
PubChem CID118178666
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile
SMILESCCN1C[C@@H](C#N)CC[C@@H]1C
InChIInChI=1S/C9H16N2/c1-3-11-7-9(6-10)5-4-8(11)2/h8-9H,3-5,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyKBQHGCVGJVGUOP-DTWKUNHWSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile?
The IUPAC name of (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile (CID 118178666) is (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile is CCN1C[C@@H](C#N)CC[C@@H]1C.
What is the InChIKey of (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile?
The InChIKey is KBQHGCVGJVGUOP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16N2/c1-3-11-7-9(6-10)5-4-8(11)2/h8-9H,3-5,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile?
(3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile has a molecular weight of 152.24 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-ethyl-6-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 118178666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).