1-(1-methylpiperidin-3-yl)but-2-en-1-one

C10H17NO — CID 91263737

IUPAC1-(1-methylpiperidin-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCCN(C)C1
InChIInChI=1S/C10H17NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h3,5,9H,4,6-8H2,1-2H3
InChIKeyRLTYFTFACSTVAS-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.47
Rot. Bonds2

About 1-(1-methylpiperidin-3-yl)but-2-en-1-one

1-(1-methylpiperidin-3-yl)but-2-en-1-one (PubChem CID 91263737) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)but-2-en-1-one
PubChem CID91263737
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(1-methylpiperidin-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCCN(C)C1
InChIInChI=1S/C10H17NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h3,5,9H,4,6-8H2,1-2H3
InChIKeyRLTYFTFACSTVAS-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentanone, 2-pentylidene-5-[(1-piperidinyl)methyl]-hydrochloride
CID 54608096
7-(Piperidin-1-ylmethyl)cyclohept-2-en-1-one
CID 134855119
5-Fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one
CID 90745322
6-[3-(Dimethylamino)propyl]-4-fluorocyclohexa-2,4-dien-1-one
CID 141037902
3-Allyl-1-methyl-4-piperidone
CID 11457792
6-(Piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 101419248
1-(3-Oxo-5-methyl-4-hexen-1-yl)-2,5-dimethyl-4-piperidone
CID 129790928
2,6,6-Trimethyl-5-piperidin-1-ylcyclohex-2-en-1-one
CID 134919309
2-(1-Methylpiperidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 44382755
(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one
CID 54608097
6-[(Dimethylamino)methyl]cyclohex-2-en-1-one
CID 13661719
(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one
CID 14765515

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)but-2-en-1-one?
The IUPAC name of 1-(1-methylpiperidin-3-yl)but-2-en-1-one (CID 91263737) is 1-(1-methylpiperidin-3-yl)but-2-en-1-one.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)but-2-en-1-one?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)but-2-en-1-one is CC=CC(=O)C1CCCN(C)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)but-2-en-1-one?
The InChIKey is RLTYFTFACSTVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-5-10(12)9-6-4-7-11(2)8-9/h3,5,9H,4,6-8H2,1-2H3.
What are the key properties of 1-(1-methylpiperidin-3-yl)but-2-en-1-one?
1-(1-methylpiperidin-3-yl)but-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)but-2-en-1-one is sourced from PubChem (CID 91263737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).