(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one

C10H17NO — CID 15507380

IUPAC(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one
SMILESC/C=C/[C@@H]1CC(=O)[C@@H](C)[C@H](C)N1
InChIInChI=1S/C10H17NO/c1-4-5-9-6-10(12)7(2)8(3)11-9/h4-5,7-9,11H,6H2,1-3H3/b5-4+/t7-,8-,9+/m0/s1
InChIKeyZNWRBOALBAJPRI-VSXNJVAHSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds1

About (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one

(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one (PubChem CID 15507380) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one.

Molecular Properties

Compound Name(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one
PubChem CID15507380
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one
SMILESC/C=C/[C@@H]1CC(=O)[C@@H](C)[C@H](C)N1
InChIInChI=1S/C10H17NO/c1-4-5-9-6-10(12)7(2)8(3)11-9/h4-5,7-9,11H,6H2,1-3H3/b5-4+/t7-,8-,9+/m0/s1
InChIKeyZNWRBOALBAJPRI-VSXNJVAHSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one?
The IUPAC name of (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one (CID 15507380) is (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one.
What is the SMILES notation for (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one?
The canonical SMILES for (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one is C/C=C/[C@@H]1CC(=O)[C@@H](C)[C@H](C)N1.
What is the InChIKey of (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one?
The InChIKey is ZNWRBOALBAJPRI-VSXNJVAHSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-9-6-10(12)7(2)8(3)11-9/h4-5,7-9,11H,6H2,1-3H3/b5-4+/t7-,8-,9+/m0/s1.
What are the key properties of (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one?
(2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-2,3-dimethyl-6-[(E)-prop-1-enyl]piperidin-4-one is sourced from PubChem (CID 15507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).