benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate

C14H17NO3 — CID 102237912

IUPACbenzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
SMILESC[C@@H]1C=C[C@H](C)ON1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-11-8-9-12(2)18-15(11)14(16)17-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyOZSOYSPHGJQSJG-NEPJUHHUSA-N
MW247.29 g/mol
LogP2.90
Rot. Bonds2

About benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate

benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 102237912) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID102237912
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
SMILESC[C@@H]1C=C[C@H](C)ON1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-11-8-9-12(2)18-15(11)14(16)17-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyOZSOYSPHGJQSJG-NEPJUHHUSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate (CID 102237912) is benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate is C[C@@H]1C=C[C@H](C)ON1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is OZSOYSPHGJQSJG-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-8-9-12(2)18-15(11)14(16)17-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6S)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 102237912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).