2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C17H21NO5 — CID 118241547

IUPAC2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-9-12-14(22-12)13(18)15(19)21-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyJBBUHVXNXVPSKU-AMIUJLCOSA-N
MW319.36 g/mol
LogP2.12
Rot. Bonds3

About 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 118241547) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID118241547
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-9-12-14(22-12)13(18)15(19)21-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyJBBUHVXNXVPSKU-AMIUJLCOSA-N
XLogP2.12
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate 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

tert-butyl (2R)-2-(1-amino-3-oxo-3-phenylmethoxypropyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87613011
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 118241547) is 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H]2OC2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is JBBUHVXNXVPSKU-AMIUJLCOSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-9-12-14(22-12)13(18)15(19)21-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14?/m1/s1.
What are the key properties of 2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.12, 3 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-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 118241547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).