dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate

C22H25NO5 — CID 10430041

IUPACdimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)ON(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO5/c1-16-14-22(20(24)26-2,21(25)27-3)19(18-12-8-5-9-13-18)23(28-16)15-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyRMRBDVNUKFUUHT-QFBILLFUSA-N
MW383.44 g/mol
LogP3.29
Rot. Bonds5

About dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate

dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 10430041) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID10430041
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)ON(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO5/c1-16-14-22(20(24)26-2,21(25)27-3)19(18-12-8-5-9-13-18)23(28-16)15-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyRMRBDVNUKFUUHT-QFBILLFUSA-N
XLogP3.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate (CID 10430041) is dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C)ON(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is RMRBDVNUKFUUHT-QFBILLFUSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16-14-22(20(24)26-2,21(25)27-3)19(18-12-8-5-9-13-18)23(28-16)15-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate?
dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,6S)-2-benzyl-6-methyl-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10430041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).