2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C17H19NO5 — CID 163782076

IUPAC2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C[C@]2(C)CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-17-8-12(15(20)22-2)14(18(17)13(19)9-17)16(21)23-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12?,14-,17-/m1/s1
InChIKeyMPKADKZWGVRFRQ-MRXJRLSOSA-N
MW317.34 g/mol
LogP1.28
Rot. Bonds4

About 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 163782076) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID163782076
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C[C@]2(C)CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5/c1-17-8-12(15(20)22-2)14(18(17)13(19)9-17)16(21)23-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12?,14-,17-/m1/s1
InChIKeyMPKADKZWGVRFRQ-MRXJRLSOSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
benzyl (2S)-5-acetyloxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70473420
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 163782076) is 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)C1C[C@]2(C)CC(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is MPKADKZWGVRFRQ-MRXJRLSOSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17-8-12(15(20)22-2)14(18(17)13(19)9-17)16(21)23-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12?,14-,17-/m1/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 163782076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).