5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C13H16N2O2 — CID 115038863

IUPAC5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNC1CCC2OC(=O)N(c3ccccc3)C2C1
InChIInChI=1S/C13H16N2O2/c14-9-6-7-12-11(8-9)15(13(16)17-12)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8,14H2
InChIKeyFDLIKIRNPMEZCN-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds1

About 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 115038863) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID115038863
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNC1CCC2OC(=O)N(c3ccccc3)C2C1
InChIInChI=1S/C13H16N2O2/c14-9-6-7-12-11(8-9)15(13(16)17-12)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8,14H2
InChIKeyFDLIKIRNPMEZCN-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 115020663
4-phenyl-2,6-dioxa-4-azabicyclo[3.1.0]hexan-3-one
CID 101253932
(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
CID 11831342
(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101164096
(3aS,6S,7aS)-6-amino-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 130303472
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99975951
3-amino-1,5-diphenylpyrrolidin-2-one
CID 131864676
(1S,7S,8R,12S)-5,10-diphenyl-3-oxa-5,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-4,9,11-trione
CID 101229388
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
8-phenyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739086
2-oxo-3-phenyl-1,3-oxazinane-4-carboxylic acid
CID 83849659
3,5-diphenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 115038863) is 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is NC1CCC2OC(=O)N(c3ccccc3)C2C1.
What is the InChIKey of 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is FDLIKIRNPMEZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-6-7-12-11(8-9)15(13(16)17-12)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8,14H2.
What are the key properties of 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 115038863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).