benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate

C19H18FNO3 — CID 135009756

IUPACbenzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C19H18FNO3/c1-14-12-21(19(22)23-13-15-8-4-2-5-9-15)24-18(17(14)20)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18+/m1/s1
InChIKeyNHBAAZOPZANVMJ-MSOLQXFVSA-N
MW327.36 g/mol
LogP4.21
Rot. Bonds3

About benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate

benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate (PubChem CID 135009756) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
PubChem CID135009756
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namebenzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C19H18FNO3/c1-14-12-21(19(22)23-13-15-8-4-2-5-9-15)24-18(17(14)20)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18+/m1/s1
InChIKeyNHBAAZOPZANVMJ-MSOLQXFVSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The IUPAC name of benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate (CID 135009756) is benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate.
What is the SMILES notation for benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The canonical SMILES for benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate is C=C1CN(C(=O)OCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1F.
What is the InChIKey of benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
The InChIKey is NHBAAZOPZANVMJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-14-12-21(19(22)23-13-15-8-4-2-5-9-15)24-18(17(14)20)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18+/m1/s1.
What are the key properties of benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate?
benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate is sourced from PubChem (CID 135009756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).