tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H30N2O3 — CID 123398408

IUPACtert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC=C(C)C(C)(C)NC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H30N2O3/c1-8-11(2)18(6,7)19-15(21)14-12-9-20(10-13(12)14)16(22)23-17(3,4)5/h8,12-14H,9-10H2,1-7H3,(H,19,21)
InChIKeyBCEVRGRNWBMGNM-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123398408) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123398408
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC=C(C)C(C)(C)NC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H30N2O3/c1-8-11(2)18(6,7)19-15(21)14-12-9-20(10-13(12)14)16(22)23-17(3,4)5/h8,12-14H,9-10H2,1-7H3,(H,19,21)
InChIKeyBCEVRGRNWBMGNM-UHFFFAOYSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123398408) is tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC=C(C)C(C)(C)NC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BCEVRGRNWBMGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-8-11(2)18(6,7)19-15(21)14-12-9-20(10-13(12)14)16(22)23-17(3,4)5/h8,12-14H,9-10H2,1-7H3,(H,19,21).
What are the key properties of tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,3-dimethylpent-3-en-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123398408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).