(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one

C13H23NO — CID 70304207

IUPAC(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one
SMILESC=C1CCN(C(=O)[C@@H](C)CC(C)C)CC1
InChIInChI=1S/C13H23NO/c1-10(2)9-12(4)13(15)14-7-5-11(3)6-8-14/h10,12H,3,5-9H2,1-2,4H3/t12-/m0/s1
InChIKeyLBSRIMICXMIRPQ-LBPRGKRZSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one

(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one (PubChem CID 70304207) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one
PubChem CID70304207
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one
SMILESC=C1CCN(C(=O)[C@@H](C)CC(C)C)CC1
InChIInChI=1S/C13H23NO/c1-10(2)9-12(4)13(15)14-7-5-11(3)6-8-14/h10,12H,3,5-9H2,1-2,4H3/t12-/m0/s1
InChIKeyLBSRIMICXMIRPQ-LBPRGKRZSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one?
The IUPAC name of (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one (CID 70304207) is (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one.
What is the SMILES notation for (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one?
The canonical SMILES for (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one is C=C1CCN(C(=O)[C@@H](C)CC(C)C)CC1.
What is the InChIKey of (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one?
The InChIKey is LBSRIMICXMIRPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)9-12(4)13(15)14-7-5-11(3)6-8-14/h10,12H,3,5-9H2,1-2,4H3/t12-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one?
(2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-(4-methylidenepiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 70304207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).