(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one

C12H15NO2 — CID 135070227

IUPAC(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one
SMILESC[C@@H]1[C@@H](CO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)12(15)13(9)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyLDXHVAFEGXMEJF-MWLCHTKSSA-N
MW205.26 g/mol
LogP1.03
Rot. Bonds3

About (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one

(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one (PubChem CID 135070227) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one
PubChem CID135070227
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one
SMILESC[C@@H]1[C@@H](CO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)12(15)13(9)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyLDXHVAFEGXMEJF-MWLCHTKSSA-N
XLogP1.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
7-Benzyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 11275907
8-Benzyl-8-azabicyclo[5.2.0]nona-3,5-dien-9-one
CID 11413467
1-(3-Phenylpropanoyl)-(3S)-3-[1(R)-hydroxyethyl]-azetidin-2-one
CID 44550697
(3S)-3-[(1S)-1-hydroxyethyl]-1-(4-phenylbutanoyl)azetidin-2-one
CID 45484089
1-Benzyl-4-methylazetidin-2-one
CID 562612
(4S)-3,3-difluoro-1-[(2S)-1-hydroxybutan-2-yl]-4-phenylazetidin-2-one
CID 134920613
(3R,4S)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)azetidin-2-one
CID 135070890
(3R,4S)-1-benzyl-3,4-dimethylazetidin-2-one
CID 12352001
(3S)-1-benzyl-3-[(1R)-1-hydroxyethyl]pyrrolidin-2-one
CID 10889408
1-(1-Phenylethyl)azetidin-2-one
CID 13404565
1-[(s)-alpha-Phenylethyl]-2-azetidinone
CID 13404566

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one (CID 135070227) is (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one is C[C@@H]1[C@@H](CO)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one?
The InChIKey is LDXHVAFEGXMEJF-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-11(8-14)12(15)13(9)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one?
(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one is sourced from PubChem (CID 135070227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).