tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H25NO3 — CID 139971876

IUPACtert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-8-15(18)9-11-6-7-12(10-15)16(11)13(17)19-14(2,3)4/h5,11-12,18H,1,6-10H2,2-4H3
InChIKeyXBVXUWQTZKLMNU-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 139971876) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID139971876
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-8-15(18)9-11-6-7-12(10-15)16(11)13(17)19-14(2,3)4/h5,11-12,18H,1,6-10H2,2-4H3
InChIKeyXBVXUWQTZKLMNU-UHFFFAOYSA-N
XLogP2.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154710197
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 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964327
Tert-butyl endo-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45489894
Tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
Tert-butyl 4-allyl-4-hydroxy-2-methyl-piperidine-1-carboxylate
CID 68379049
tert-butyl (4S)-4-hydroxy-2-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 68379050
(2S)-Tert-butyl 4-allyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 68379051
Tert-butyl 3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68912186
tert-butyl (5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70842068
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 139971876) is tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XBVXUWQTZKLMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-8-15(18)9-11-6-7-12(10-15)16(11)13(17)19-14(2,3)4/h5,11-12,18H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 139971876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).