1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C11H17NO3 — CID 174225723

IUPAC1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C12CC(=O)C(CN1C(=O)O)C2
InChIInChI=1S/C11H17NO3/c1-10(2,3)11-4-7(8(13)5-11)6-12(11)9(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyTUSRBTLUSJQYGW-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.74
Rot. Bonds

About 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 174225723) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID174225723
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C12CC(=O)C(CN1C(=O)O)C2
InChIInChI=1S/C11H17NO3/c1-10(2,3)11-4-7(8(13)5-11)6-12(11)9(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyTUSRBTLUSJQYGW-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
(2R,4R)-2-tert-butyl-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 69059096
(2S,4R)-2-tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 171774635
2,2-ditert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 67321518
(4R)-5-(6-amino-3-pyridinyl)-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155209083
(1S,4S)-1-tert-butyl-5-(4-ethoxycarbonylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67388834
2-tert-butyl-4-oxo-2-propan-2-ylpiperidine-1-carboxylic acid
CID 66755801
5-bromo-2-tert-butyl-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
CID 152726112
(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 176653719
(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95048203
(1R,4R)-4-formyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 174190714
(1R,4R)-1-tert-butyl-5-(3-chloropropylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 118915025

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174225723) is 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)C12CC(=O)C(CN1C(=O)O)C2.
What is the InChIKey of 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is TUSRBTLUSJQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2,3)11-4-7(8(13)5-11)6-12(11)9(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 174225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).