2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

C12H20N2O2 — CID 116674992

IUPAC2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC(CO)C1)=C1CNC1
InChIInChI=1S/C12H20N2O2/c1-9(11-5-13-6-11)12(16)14-4-2-3-10(7-14)8-15/h10,13,15H,2-8H2,1H3
InChIKeyAALSNMHHYWNODO-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.14
Rot. Bonds2

About 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 116674992) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID116674992
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC(CO)C1)=C1CNC1
InChIInChI=1S/C12H20N2O2/c1-9(11-5-13-6-11)12(16)14-4-2-3-10(7-14)8-15/h10,13,15H,2-8H2,1H3
InChIKeyAALSNMHHYWNODO-UHFFFAOYSA-N
XLogP0.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[3-(Hydroxymethyl)piperidin-1-YL]ethyl}-3-methylbut-2-enamide
CID 56757691
N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-methylbut-2-enamide
CID 95226599
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-methylbut-2-enamide
CID 95226600
2-(Azetidin-3-ylidene)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102957289
(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid
CID 104892329
2-(azetidin-3-ylidene)-N-(5-hydroxy-2,2-dimethylpentyl)propanamide
CID 106148177
2-(azetidin-3-ylidene)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 106161259
2-(Azetidin-3-ylidene)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 106586842
2-(Azetidin-3-ylidene)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 106835788
2-(azetidin-3-ylidene)-N-(5-hydroxypentyl)-N-methylpropanamide
CID 107199201
2-(Azetidin-3-ylidene)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107216932
2-(azetidin-3-ylidene)-N-(5-hydroxypentyl)propanamide
CID 107317735

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 116674992) is 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is CC(C(=O)N1CCCC(CO)C1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is AALSNMHHYWNODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(11-5-13-6-11)12(16)14-4-2-3-10(7-14)8-15/h10,13,15H,2-8H2,1H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 116674992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).