1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C12H19NO4 — CID 155047077

IUPAC1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)C12COCC(CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-11(2,3)12-5-9(14)4-8(6-17-7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPUIDCVHNEYLLEH-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.51
Rot. Bonds

About 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155047077) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155047077
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)C12COCC(CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-11(2,3)12-5-9(14)4-8(6-17-7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPUIDCVHNEYLLEH-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155046956
Tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938544

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155047077) is 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CC(C)(C)C12COCC(CC(=O)C1)N2C(=O)O.
What is the InChIKey of 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is PUIDCVHNEYLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)12-5-9(14)4-8(6-17-7-12)13(12)10(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155047077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).