(5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one

C18H17NO4 — CID 10064027

IUPACbenzyl (5S)-2-oxo-5-phenylmorpholine-4-carboxylate
SMILESC1[C@@H](N(CC(=O)O1)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C18H17NO4/c20-17-11-19(16(13-22-17)15-9-5-2-6-10-15)18(21)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyXIQFZWUXPOOQCF-MRXNPFEDSA-N
MW311.30 g/mol
LogP2.80
Rot. Bonds4

About (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one

(5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one (PubChem CID 10064027) has the molecular formula C18H17NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is benzyl (5S)-2-oxo-5-phenylmorpholine-4-carboxylate.

Molecular Properties

Compound Name(5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one
PubChem CID10064027
Molecular FormulaC18H17NO4
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Namebenzyl (5S)-2-oxo-5-phenylmorpholine-4-carboxylate
SMILESC1[C@@H](N(CC(=O)O1)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C18H17NO4/c20-17-11-19(16(13-22-17)15-9-5-2-6-10-15)18(21)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyXIQFZWUXPOOQCF-MRXNPFEDSA-N
XLogP2.80
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity413

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one?
The IUPAC name of (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one (CID 10064027) is benzyl (5S)-2-oxo-5-phenylmorpholine-4-carboxylate.
What is the SMILES notation for (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one?
The canonical SMILES for (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one is C1[C@@H](N(CC(=O)O1)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3.
What is the InChIKey of (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one?
The InChIKey is XIQFZWUXPOOQCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17-11-19(16(13-22-17)15-9-5-2-6-10-15)18(21)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m1/s1.
What are the key properties of (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one?
(5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one has a molecular weight of 311.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one is sourced from PubChem (CID 10064027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).