2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C23H30N2O3 — CID 156825652

IUPAC2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cccc([C@@H]2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@]32C)c1
InChIInChI=1S/C23H30N2O3/c1-21(2,3)16-7-5-6-14(8-16)18-17-11-25(12-22(17,18)4)19(26)15-9-23(10-15)13-28-20(27)24-23/h5-8,15,17-18H,9-13H2,1-4H3,(H,24,27)/t15?,17-,18-,22-,23?/m1/s1
InChIKeyZXQIHOUZRFSYIK-NVTXLRFNSA-N
MW382.50 g/mol
LogP3.43
Rot. Bonds2

About 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825652) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825652
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cccc([C@@H]2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@]32C)c1
InChIInChI=1S/C23H30N2O3/c1-21(2,3)16-7-5-6-14(8-16)18-17-11-25(12-22(17,18)4)19(26)15-9-23(10-15)13-28-20(27)24-23/h5-8,15,17-18H,9-13H2,1-4H3,(H,24,27)/t15?,17-,18-,22-,23?/m1/s1
InChIKeyZXQIHOUZRFSYIK-NVTXLRFNSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156825652) is 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC(C)(C)c1cccc([C@@H]2[C@H]3CN(C(=O)C4CC5(COC(=O)N5)C4)C[C@]32C)c1.
What is the InChIKey of 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is ZXQIHOUZRFSYIK-NVTXLRFNSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-21(2,3)16-7-5-6-14(8-16)18-17-11-25(12-22(17,18)4)19(26)15-9-23(10-15)13-28-20(27)24-23/h5-8,15,17-18H,9-13H2,1-4H3,(H,24,27)/t15?,17-,18-,22-,23?/m1/s1.
What are the key properties of 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 382.50 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).