tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate

C17H28N2O4 — CID 155155613

IUPACtert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H28N2O4/c1-15(2,3)22-13(20)18-17-10-12(17)8-7-9-19(11-17)14(21)23-16(4,5)6/h7-8,12H,9-11H2,1-6H3,(H,18,20)/t12-,17+/m0/s1
InChIKeyRDRQMQIWZLDREB-YVEFUNNKSA-N
MW324.42 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate

tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate (PubChem CID 155155613) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate
PubChem CID155155613
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]12C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H28N2O4/c1-15(2,3)22-13(20)18-17-10-12(17)8-7-9-19(11-17)14(21)23-16(4,5)6/h7-8,12H,9-11H2,1-6H3,(H,18,20)/t12-,17+/m0/s1
InChIKeyRDRQMQIWZLDREB-YVEFUNNKSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid
CID 155145415
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate?
The IUPAC name of tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate (CID 155155613) is tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate is CC(C)(C)OC(=O)N[C@@]12C[C@@H]1C=CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate?
The InChIKey is RDRQMQIWZLDREB-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-15(2,3)22-13(20)18-17-10-12(17)8-7-9-19(11-17)14(21)23-16(4,5)6/h7-8,12H,9-11H2,1-6H3,(H,18,20)/t12-,17+/m0/s1.
What are the key properties of tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate?
tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate is sourced from PubChem (CID 155155613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).