tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate

C25H30N2O4 — CID 167445473

IUPACtert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(N(Cc3ccccc3)C(=O)OCc3ccccc3)C21
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-21-15-14-20(22(21)27)26(16-18-10-6-4-7-11-18)23(28)30-17-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3
InChIKeyZZQYNHFFNLNOFO-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 167445473) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID167445473
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(N(Cc3ccccc3)C(=O)OCc3ccccc3)C21
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-21-15-14-20(22(21)27)26(16-18-10-6-4-7-11-18)23(28)30-17-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3
InChIKeyZZQYNHFFNLNOFO-UHFFFAOYSA-N
XLogP4.98
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate (CID 167445473) is tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)N1C2CCC(N(Cc3ccccc3)C(=O)OCc3ccccc3)C21.
What is the InChIKey of tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ZZQYNHFFNLNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-21-15-14-20(22(21)27)26(16-18-10-6-4-7-11-18)23(28)30-17-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3.
What are the key properties of tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 167445473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).