(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one

C12H23NO2 — CID 155028948

IUPAC(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one
SMILESCCCCC[C@H](C)C(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(14)13-8-12(3,15)9-13/h10,15H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyRGVDQCHHKDHAKS-JTQLQIEISA-N
MW213.32 g/mol
LogP1.80
Rot. Bonds5

About (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one

(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one (PubChem CID 155028948) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one
PubChem CID155028948
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one
SMILESCCCCC[C@H](C)C(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(14)13-8-12(3,15)9-13/h10,15H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyRGVDQCHHKDHAKS-JTQLQIEISA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one?
The IUPAC name of (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one (CID 155028948) is (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one.
What is the SMILES notation for (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one?
The canonical SMILES for (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one is CCCCC[C@H](C)C(=O)N1CC(C)(O)C1.
What is the InChIKey of (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one?
The InChIKey is RGVDQCHHKDHAKS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(14)13-8-12(3,15)9-13/h10,15H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one?
(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one is sourced from PubChem (CID 155028948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).