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

C12H15NO2 — CID 102015020

IUPAC(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)13(12(9)15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m0/s1
InChIKeyBNJGUGAEJLFCTI-ONGXEEELSA-N
MW205.26 g/mol
LogP1.03
Rot. Bonds3

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

(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one (PubChem CID 102015020) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one
PubChem CID102015020
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)13(12(9)15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m0/s1
InChIKeyBNJGUGAEJLFCTI-ONGXEEELSA-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
1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one
CID 24761256
8-Benzyl-8-azabicyclo[5.2.0]nona-3,5-dien-9-one
CID 11413467
1-Benzyl-4-(2-methyl-1-methylol-propyl)-1,4-diazepan-5-one
CID 16746533
N-(2-hydroxy-1-phenylethyl)-N,2,2-trimethylbutanamide
CID 121446752
(1-Benzylazetidine-2,4-diyl)dimethanol
CID 14654425
(1-Benzyl-2-methylazetidin-2-yl)methanol
CID 53343747
N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide
CID 50955344
1-Benzyl-4-methylazetidin-2-one
CID 562612
(4R)-1-[(1R)-2-hydroxy-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one
CID 11514431
(4S)-3,3-difluoro-1-[(2S)-1-hydroxybutan-2-yl]-4-phenylazetidin-2-one
CID 134920613
(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethyl)azetidin-2-one
CID 135070889

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one (CID 102015020) is (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one is C[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1CO.
What is the InChIKey of (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one?
The InChIKey is BNJGUGAEJLFCTI-ONGXEEELSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-11(8-14)13(12(9)15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(hydroxymethyl)-3-methylazetidin-2-one?
(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-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-4-(hydroxymethyl)-3-methylazetidin-2-one is sourced from PubChem (CID 102015020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).