(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one

C9H18N2O — CID 58054144

IUPAC(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC1
InChIInChI=1S/C9H18N2O/c1-9(2,3)7(10)8(12)11-5-4-6-11/h7H,4-6,10H2,1-3H3/t7-/m1/s1
InChIKeyBTEWYVYQEYNZAY-SSDOTTSWSA-N
MW170.26 g/mol
LogP0.59
Rot. Bonds1

About (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one

(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 58054144) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID58054144
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC1
InChIInChI=1S/C9H18N2O/c1-9(2,3)7(10)8(12)11-5-4-6-11/h7H,4-6,10H2,1-3H3/t7-/m1/s1
InChIKeyBTEWYVYQEYNZAY-SSDOTTSWSA-N
XLogP0.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one (CID 58054144) is (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC1.
What is the InChIKey of (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is BTEWYVYQEYNZAY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)7(10)8(12)11-5-4-6-11/h7H,4-6,10H2,1-3H3/t7-/m1/s1.
What are the key properties of (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 170.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(azetidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58054144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).