2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one

C12H21NO2 — CID 131031632

IUPAC2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CC(C)(O)C2)C1
InChIInChI=1S/C12H21NO2/c1-9-3-4-11(14)10(5-9)6-13-7-12(2,15)8-13/h9-10,15H,3-8H2,1-2H3
InChIKeyMRPOGIRDUBVVLQ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.06
Rot. Bonds2

About 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one

2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one (PubChem CID 131031632) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one
PubChem CID131031632
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN2CC(C)(O)C2)C1
InChIInChI=1S/C12H21NO2/c1-9-3-4-11(14)10(5-9)6-13-7-12(2,15)8-13/h9-10,15H,3-8H2,1-2H3
InChIKeyMRPOGIRDUBVVLQ-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one (CID 131031632) is 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(CN2CC(C)(O)C2)C1.
What is the InChIKey of 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one?
The InChIKey is MRPOGIRDUBVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-3-4-11(14)10(5-9)6-13-7-12(2,15)8-13/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one?
2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 131031632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).