(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H17NO2 — CID 95048203

IUPAC(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C=C[C@@H](CN1C(=O)O)C2
InChIInChI=1S/C11H17NO2/c1-10(2,3)11-5-4-8(6-11)7-12(11)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-,11+/m1/s1
InChIKeyQVYXLSVNHFXNPG-KCJUWKMLSA-N
MW195.26 g/mol
LogP2.34
Rot. Bonds

About (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 95048203) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID95048203
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C=C[C@@H](CN1C(=O)O)C2
InChIInChI=1S/C11H17NO2/c1-10(2,3)11-5-4-8(6-11)7-12(11)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-,11+/m1/s1
InChIKeyQVYXLSVNHFXNPG-KCJUWKMLSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
2,2-ditert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 67321518
1-tert-butyl-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174225723
(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389191
(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 67000428
(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67430111
bicyclo[2.2.1]hept-2-ene-1-carboxylic acid;trimethylsilane
CID 173193263
(2S,5R)-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid
CID 175103708
4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylic acid
CID 166720603
6,6-dimethylpiperidine-1,3-dicarboxylic acid
CID 123690605

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 95048203) is (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)[C@@]12C=C[C@@H](CN1C(=O)O)C2.
What is the InChIKey of (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QVYXLSVNHFXNPG-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(2,3)11-5-4-8(6-11)7-12(11)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-,11+/m1/s1.
What are the key properties of (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-tert-butyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 95048203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).