(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one

C13H16BrNO2 — CID 95277148

IUPAC(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)Cc2ccccc2Br)C(=O)O1
InChIInChI=1S/C13H16BrNO2/c1-9-7-12(13(16)17-9)15(2)8-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyWKYKXXSZAQJRDC-SKDRFNHKSA-N
MW298.18 g/mol
LogP2.58
Rot. Bonds3

About (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one

(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95277148) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one
PubChem CID95277148
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)Cc2ccccc2Br)C(=O)O1
InChIInChI=1S/C13H16BrNO2/c1-9-7-12(13(16)17-9)15(2)8-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyWKYKXXSZAQJRDC-SKDRFNHKSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
CID 94732848
2-[(2-bromophenyl)methyl-methylamino]cyclohexan-1-one
CID 62035177
N-[(2-bromophenyl)methyl]-N-methylazetidin-3-amine
CID 62784251
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
1-[(2-bromophenyl)methyl]-1-methylhydrazine;hydrochloride
CID 3028721
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95898582
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3,5-dimethylcyclohexan-1-one
CID 64735603
(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one
CID 95280926
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
N-[(2-bromophenyl)methyl]-1-cyclopropyl-N-methylmethanamine
CID 60965915
N-[(2-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912776

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one (CID 95277148) is (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one is C[C@@H]1C[C@H](N(C)Cc2ccccc2Br)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is WKYKXXSZAQJRDC-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-7-12(13(16)17-9)15(2)8-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one?
(3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(2-bromophenyl)methyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95277148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).