2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one

C9H15NO — CID 165468082

IUPAC2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)[C@@H]1CCCCN1
InChIInChI=1S/C9H15NO/c1-7(2)9(11)8-5-3-4-6-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyGJXZZNOZSGTPHS-QMMMGPOBSA-N
MW153.22 g/mol
LogP1.27
Rot. Bonds2

About 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one

2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one (PubChem CID 165468082) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
PubChem CID165468082
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)[C@@H]1CCCCN1
InChIInChI=1S/C9H15NO/c1-7(2)9(11)8-5-3-4-6-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyGJXZZNOZSGTPHS-QMMMGPOBSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565011
bis[(2S)-piperidin-2-yl]methanone
CID 174971247
ethane;(2R)-piperidine-2-carboxylic acid
CID 157030734
(2R)-piperidine-2-carboxylic acid
CID 10725378
(2R)-N-methyl-N-(2-methylprop-2-enyl)piperidine-2-carboxamide
CID 104914782
ethane;(2S)-2-prop-1-en-2-ylpyrrolidine
CID 142069631
azacyclohenicosane-2-carboxylic acid
CID 22341743
1-piperidin-2-ylprop-2-en-1-one
CID 116547790
methanethiol;pyrrolidine-2-carboxylic acid
CID 156719137
N-(piperidine-2-carbonylimino)piperidine-2-carboxamide
CID 14446535
sodium (2S)-piperidine-2-carboxylate
CID 23691892
(2R)-azepane-2-carboxylic acid;hydrochloride
CID 135393254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one (CID 165468082) is 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one is C=C(C)C(=O)[C@@H]1CCCCN1.
What is the InChIKey of 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one?
The InChIKey is GJXZZNOZSGTPHS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)9(11)8-5-3-4-6-10-8/h8,10H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one?
2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one has a molecular weight of 153.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 165468082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).