tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane

C30H52N2O7 — CID 157284120

IUPACtert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3.C13H23NO3.C4H8O/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-2-4-5-3-1/h9-10H,4-8H2,1-3H3;9-10,16H,5-8H2,1-4H3;1-4H2/t2*9-,10+,13?;
InChIKeyBAAGYEOZYHTBAN-UCURNJSHSA-N
MW552.75 g/mol
LogP5.41
Rot. Bonds

About tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane

tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane (PubChem CID 157284120) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane
PubChem CID157284120
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Nametert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3.C13H23NO3.C4H8O/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-2-4-5-3-1/h9-10H,4-8H2,1-3H3;9-10,16H,5-8H2,1-4H3;1-4H2/t2*9-,10+,13?;
InChIKeyBAAGYEOZYHTBAN-UCURNJSHSA-N
XLogP5.41
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane?
The IUPAC name of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane (CID 157284120) is tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane.
What is the SMILES notation for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane?
The canonical SMILES for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane is C1CCOC1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC1(CO1)C2.CC1(O)C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane?
The InChIKey is BAAGYEOZYHTBAN-UCURNJSHSA-N. The full InChI is InChI=1S/C13H21NO3.C13H23NO3.C4H8O/c1-12(2,3)17-11(15)14-9-4-5-10(14)7-13(6-9)8-16-13;1-12(2,3)17-11(15)14-9-5-6-10(14)8-13(4,16)7-9;1-2-4-5-3-1/h9-10H,4-8H2,1-3H3;9-10,16H,5-8H2,1-4H3;1-4H2/t2*9-,10+,13?;.
What are the key properties of tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane?
tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane has a molecular weight of 552.75 g/mol, XLogP of 5.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate;oxolane is sourced from PubChem (CID 157284120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).