(3S,4R)-3-amino-4-benzyloxetan-2-one

C10H11NO2 — CID 10058065

IUPAC(3S,4R)-3-amino-4-benzyloxetan-2-one
SMILESN[C@@H]1C(=O)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C10H11NO2/c11-9-8(13-10(9)12)6-7-4-2-1-3-5-7/h1-5,8-9H,6,11H2/t8-,9+/m1/s1
InChIKeyOWVIYMMLKHNYBT-BDAKNGLRSA-N
MW177.20 g/mol
LogP0.48
Rot. Bonds2

About (3S,4R)-3-amino-4-benzyloxetan-2-one

(3S,4R)-3-amino-4-benzyloxetan-2-one (PubChem CID 10058065) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-benzyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-benzyloxetan-2-one
PubChem CID10058065
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(3S,4R)-3-amino-4-benzyloxetan-2-one
SMILESN[C@@H]1C(=O)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C10H11NO2/c11-9-8(13-10(9)12)6-7-4-2-1-3-5-7/h1-5,8-9H,6,11H2/t8-,9+/m1/s1
InChIKeyOWVIYMMLKHNYBT-BDAKNGLRSA-N
XLogP0.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
CID 10467527
(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11402290
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
(3S,5R)-3-benzyl-5-hydroxyoxolan-2-one
CID 95735266
2-benzyl-2H-furan-5-one
CID 13297886
(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone
CID 174780555
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11276286
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-benzyloxetan-2-one?
The IUPAC name of (3S,4R)-3-amino-4-benzyloxetan-2-one (CID 10058065) is (3S,4R)-3-amino-4-benzyloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-benzyloxetan-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-benzyloxetan-2-one is N[C@@H]1C(=O)O[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-amino-4-benzyloxetan-2-one?
The InChIKey is OWVIYMMLKHNYBT-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9-8(13-10(9)12)6-7-4-2-1-3-5-7/h1-5,8-9H,6,11H2/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-benzyloxetan-2-one?
(3S,4R)-3-amino-4-benzyloxetan-2-one has a molecular weight of 177.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-benzyloxetan-2-one is sourced from PubChem (CID 10058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).