tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H27NO3 — CID 171952489

IUPACtert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=C(C)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-11(2)16(19)9-12-7-8-13(10-16)17(12)14(18)20-15(3,4)5/h6,12-13,19H,7-10H2,1-5H3
InChIKeyAWQQQYOLQLUFFE-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952489) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952489
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=C(C)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-11(2)16(19)9-12-7-8-13(10-16)17(12)14(18)20-15(3,4)5/h6,12-13,19H,7-10H2,1-5H3
InChIKeyAWQQQYOLQLUFFE-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123210158
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952295
Tert-butyl 2-(6-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-1-carboxylate
CID 69817187
Tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344150
tert-butyl (1S,5R)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344152
Tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebutyl)piperidine-1-carboxylate
CID 123712413
tert-butyl (2S)-2-[(Z)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270047
tert-butyl (2S)-2-[(E)-3-[(E)-but-2-en-2-yl]-3-hydroxy-4-methylhex-4-enyl]pyrrolidine-1-carboxylate
CID 129270048
Tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971876
Tert-butyl 4-hydroxy-4-(1,2,3,4-tetrahydroacenaphthylen-5-yl)piperidine-1-carboxylate
CID 141072405
Tert-butyl 3-hydroxy-3-prop-1-en-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163609162
Tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 107093062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952489) is tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC=C(C)C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AWQQQYOLQLUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-11(2)16(19)9-12-7-8-13(10-16)17(12)14(18)20-15(3,4)5/h6,12-13,19H,7-10H2,1-5H3.
What are the key properties of tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-2-en-2-yl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).