tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H38N10O4 — CID 161014110

IUPACtert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1.Cn1nnnc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/2C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4;1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h2*7-9H,5-6H2,1-4H3/t2*7-,8+,9?
InChIKeyTXMQUBZJOSIXOQ-FWNVCWPFSA-N
MW530.63 g/mol
LogP1.58
Rot. Bonds2

About tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 161014110) has the molecular formula C24H38N10O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID161014110
Molecular FormulaC24H38N10O4
Molecular Weight530.63 g/mol
Exact Mass530.31
IUPAC Nametert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1.Cn1nnnc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/2C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4;1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h2*7-9H,5-6H2,1-4H3/t2*7-,8+,9?
InChIKeyTXMQUBZJOSIXOQ-FWNVCWPFSA-N
XLogP1.58
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126708091
tert-butyl 4-[2-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 135144922
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
CID 166520604
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 161014110) is tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1.Cn1nnnc1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is TXMQUBZJOSIXOQ-FWNVCWPFSA-N. The full InChI is InChI=1S/2C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4;1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h2*7-9H,5-6H2,1-4H3/t2*7-,8+,9?.
What are the key properties of tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 161014110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).