6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate

C18H21NO4 — CID 131219978

IUPAC6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H]2[C@@H](C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-10-9-13-14(15(13)19)16(20)22-11-12-7-5-4-6-8-12/h4-10,13-15H,11H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyIYNOFCHQQSIMLU-RBSFLKMASA-N
MW315.37 g/mol
LogP3.11
Rot. Bonds3

About 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate

6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate (PubChem CID 131219978) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate
PubChem CID131219978
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H]2[C@@H](C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-10-9-13-14(15(13)19)16(20)22-11-12-7-5-4-6-8-12/h4-10,13-15H,11H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyIYNOFCHQQSIMLU-RBSFLKMASA-N
XLogP3.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate (CID 131219978) is 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate is CC(C)(C)OC(=O)N1C=C[C@@H]2[C@@H](C(=O)OCc3ccccc3)[C@@H]21.
What is the InChIKey of 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate?
The InChIKey is IYNOFCHQQSIMLU-RBSFLKMASA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-10-9-13-14(15(13)19)16(20)22-11-12-7-5-4-6-8-12/h4-10,13-15H,11H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate?
6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-tert-butyl (1R,5R,6R)-2-azabicyclo[3.1.0]hex-3-ene-2,6-dicarboxylate is sourced from PubChem (CID 131219978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).