(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one

C11H12BrNO2 — CID 93233557

IUPAC(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Nc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C11H12BrNO2/c1-7-6-10(11(14)15-7)13-9-4-2-8(12)3-5-9/h2-5,7,10,13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyWJEXHCBXFYUUCJ-OIBJUYFYSA-N
MW270.13 g/mol
LogP2.57
Rot. Bonds2

About (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one

(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one (PubChem CID 93233557) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one
PubChem CID93233557
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Nc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C11H12BrNO2/c1-7-6-10(11(14)15-7)13-9-4-2-8(12)3-5-9/h2-5,7,10,13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyWJEXHCBXFYUUCJ-OIBJUYFYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one (CID 93233557) is (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one is C[C@H]1C[C@@H](Nc2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one?
The InChIKey is WJEXHCBXFYUUCJ-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-6-10(11(14)15-7)13-9-4-2-8(12)3-5-9/h2-5,7,10,13H,6H2,1H3/t7-,10+/m0/s1.
What are the key properties of (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one?
(3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one has a molecular weight of 270.13 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(4-bromoanilino)-5-methyloxolan-2-one is sourced from PubChem (CID 93233557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).