benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate

C15H19NO4 — CID 15939291

IUPACbenzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
SMILESC[C@@H]1ON2COCC[C@@H]2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11-14(13-7-8-18-10-16(13)20-11)15(17)19-9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14+/m0/s1
InChIKeyTTZQSHXDUSTNJW-IACUBPJLSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds3

About benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate

benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate (PubChem CID 15939291) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
PubChem CID15939291
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namebenzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
SMILESC[C@@H]1ON2COCC[C@@H]2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11-14(13-7-8-18-10-16(13)20-11)15(17)19-9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14+/m0/s1
InChIKeyTTZQSHXDUSTNJW-IACUBPJLSA-N
XLogP1.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
CID 174074230
CID 174074230
benzyl (2R,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 10564477
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10970085
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10980920
(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033960
Benzyl 3-(2-methoxy-2-oxoethyl)-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 12065926
benzyl 3-[(3aR,6R,7aR)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
CID 15093915
benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
CID 15093917
methyl (2S,3R,3aS)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 21673466
methyl (2R,3S,3aS)-2-[(E)-3-benzoyloxyprop-1-enyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 21673467
benzyl (2S,3R,3aS)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate
CID 100931845

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate?
The IUPAC name of benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate (CID 15939291) is benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate.
What is the SMILES notation for benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate?
The canonical SMILES for benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate is C[C@@H]1ON2COCC[C@@H]2[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate?
The InChIKey is TTZQSHXDUSTNJW-IACUBPJLSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-14(13-7-8-18-10-16(13)20-11)15(17)19-9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate?
benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,3aR)-2-methyl-2,3,3a,4,5,7-hexahydro-[1,2]oxazolo[2,3-c][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 15939291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).