(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one

C14H18BrNO2 — CID 67353763

IUPAC(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one
SMILESCC(C)(C)N1C[C@H](c2ccc(Br)cc2)OCC1=O
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)16-8-12(18-9-13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyTVNHTEJAXBIJJW-GFCCVEGCSA-N
MW312.21 g/mol
LogP3.15
Rot. Bonds1

About (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one

(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one (PubChem CID 67353763) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one.

Molecular Properties

Compound Name(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one
PubChem CID67353763
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one
SMILESCC(C)(C)N1C[C@H](c2ccc(Br)cc2)OCC1=O
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)16-8-12(18-9-13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyTVNHTEJAXBIJJW-GFCCVEGCSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one?
The IUPAC name of (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one (CID 67353763) is (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one.
What is the SMILES notation for (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one?
The canonical SMILES for (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one is CC(C)(C)N1C[C@H](c2ccc(Br)cc2)OCC1=O.
What is the InChIKey of (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one?
The InChIKey is TVNHTEJAXBIJJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2,3)16-8-12(18-9-13(16)17)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one?
(6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one has a molecular weight of 312.21 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-bromophenyl)-4-tert-butylmorpholin-3-one is sourced from PubChem (CID 67353763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).