(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one

C14H18BrNO2 — CID 95302677

IUPAC(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](N(C)CCc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C14H18BrNO2/c1-10-9-13(14(17)18-10)16(2)8-7-11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13-/m0/s1
InChIKeyPHYXMEXNLYXCHT-GWCFXTLKSA-N
MW312.21 g/mol
LogP2.63
Rot. Bonds4

About (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one

(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95302677) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one
PubChem CID95302677
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](N(C)CCc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C14H18BrNO2/c1-10-9-13(14(17)18-10)16(2)8-7-11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13-/m0/s1
InChIKeyPHYXMEXNLYXCHT-GWCFXTLKSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one (CID 95302677) is (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one is C[C@H]1C[C@H](N(C)CCc2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is PHYXMEXNLYXCHT-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-9-13(14(17)18-10)16(2)8-7-11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one?
(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 312.21 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95302677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).