5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

C15H17NO5 — CID 68577718

IUPAC5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-19-14(17)12-9-20-13-7-11(13)16(12)15(18)21-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyGJFXPGZQFKWTBZ-RWMBFGLXSA-N
MW291.30 g/mol
LogP1.34
Rot. Bonds3

About 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (PubChem CID 68577718) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
PubChem CID68577718
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-19-14(17)12-9-20-13-7-11(13)16(12)15(18)21-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyGJFXPGZQFKWTBZ-RWMBFGLXSA-N
XLogP1.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
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2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056806
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CID 59273085
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (CID 68577718) is 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is COC(=O)[C@@H]1CO[C@@H]2C[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The InChIKey is GJFXPGZQFKWTBZ-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-14(17)12-9-20-13-7-11(13)16(12)15(18)21-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is sourced from PubChem (CID 68577718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).