tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H29NO3 — CID 171952500

IUPACtert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C(C)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-6-12(2)17(20)10-13-8-7-9-14(11-17)18(13)15(19)21-16(3,4)5/h6,13-14,20H,7-11H2,1-5H3
InChIKeyYRJMLVKHZJUDRC-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952500) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952500
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C(C)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-6-12(2)17(20)10-13-8-7-9-14(11-17)18(13)15(19)21-16(3,4)5/h6,13-14,20H,7-11H2,1-5H3
InChIKeyYRJMLVKHZJUDRC-UHFFFAOYSA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952500) is tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC=C(C)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YRJMLVKHZJUDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-12(2)17(20)10-13-8-7-9-14(11-17)18(13)15(19)21-16(3,4)5/h6,13-14,20H,7-11H2,1-5H3.
What are the key properties of tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-but-2-en-2-yl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.64, 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-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).