tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C16H27NO4 — CID 171952651

IUPACtert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-6-7-16(19)8-12-10-20-11-13(9-16)17(12)14(18)21-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3
InChIKeyAURFJYCUCUZQCE-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952651) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952651
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-6-7-16(19)8-12-10-20-11-13(9-16)17(12)14(18)21-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3
InChIKeyAURFJYCUCUZQCE-UHFFFAOYSA-N
XLogP2.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952439
tert-butyl 7-hydroxy-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952485
tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960218
tert-butyl 7-hydroxy-7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964348
tert-butyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952870
7-but-3-enyl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952648
tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964914
tert-butyl 7-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964963
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
tert-butyl 6-hydroxy-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206312
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952651) is tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AURFJYCUCUZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-6-7-16(19)8-12-10-20-11-13(9-16)17(12)14(18)21-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).