(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C8H11NO2 — CID 131843670

IUPAC(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESCN1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C8H11NO2/c1-9-6-3-2-5(4-6)7(9)8(10)11/h2-3,5-7H,4H2,1H3,(H,10,11)/t5-,6+,7-/m1/s1
InChIKeyNHSZXINYNWDCKK-DSYKOEDSSA-N
MW153.18 g/mol
LogP0.33
Rot. Bonds1

About (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 131843670) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID131843670
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESCN1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C8H11NO2/c1-9-6-3-2-5(4-6)7(9)8(10)11/h2-3,5-7H,4H2,1H3,(H,10,11)/t5-,6+,7-/m1/s1
InChIKeyNHSZXINYNWDCKK-DSYKOEDSSA-N
XLogP0.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 131843670) is (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is CN1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is NHSZXINYNWDCKK-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H11NO2/c1-9-6-3-2-5(4-6)7(9)8(10)11/h2-3,5-7H,4H2,1H3,(H,10,11)/t5-,6+,7-/m1/s1.
What are the key properties of (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
(1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 131843670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).