(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one

C16H21NO2 — CID 135037445

IUPAC(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one
SMILESCC(c1ccccc1)N1CC(=O)OC2CCCC[C@@H]21
InChIInChI=1S/C16H21NO2/c1-12(13-7-3-2-4-8-13)17-11-16(18)19-15-10-6-5-9-14(15)17/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15?/m0/s1
InChIKeyDJOAQXRBMMPTEF-BLZCZZARSA-N
MW259.35 g/mol
LogP2.92
Rot. Bonds2

About (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one

(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one (PubChem CID 135037445) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one
PubChem CID135037445
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one
SMILESCC(c1ccccc1)N1CC(=O)OC2CCCC[C@@H]21
InChIInChI=1S/C16H21NO2/c1-12(13-7-3-2-4-8-13)17-11-16(18)19-15-10-6-5-9-14(15)17/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15?/m0/s1
InChIKeyDJOAQXRBMMPTEF-BLZCZZARSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one?
The IUPAC name of (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one (CID 135037445) is (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one.
What is the SMILES notation for (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one?
The canonical SMILES for (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one is CC(c1ccccc1)N1CC(=O)OC2CCCC[C@@H]21.
What is the InChIKey of (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one?
The InChIKey is DJOAQXRBMMPTEF-BLZCZZARSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(13-7-3-2-4-8-13)17-11-16(18)19-15-10-6-5-9-14(15)17/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15?/m0/s1.
What are the key properties of (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one?
(4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-one is sourced from PubChem (CID 135037445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).