1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C17H26N2O3 — CID 166293328

IUPAC1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CC=CC(C(=O)O)C1)C2
InChIInChI=1S/C17H26N2O3/c1-16(2)13-6-7-17(16,3)11-19(10-13)15(22)18-8-4-5-12(9-18)14(20)21/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)/t12?,13-,17+/m1/s1
InChIKeyQSCSVEMWHDIJJJ-SHSDOYLRSA-N
MW306.41 g/mol
LogP2.44
Rot. Bonds1

About 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166293328) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166293328
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CC=CC(C(=O)O)C1)C2
InChIInChI=1S/C17H26N2O3/c1-16(2)13-6-7-17(16,3)11-19(10-13)15(22)18-8-4-5-12(9-18)14(20)21/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)/t12?,13-,17+/m1/s1
InChIKeyQSCSVEMWHDIJJJ-SHSDOYLRSA-N
XLogP2.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.44
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 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166293328) is 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CC=CC(C(=O)O)C1)C2.
What is the InChIKey of 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is QSCSVEMWHDIJJJ-SHSDOYLRSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-16(2)13-6-7-17(16,3)11-19(10-13)15(22)18-8-4-5-12(9-18)14(20)21/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)/t12?,13-,17+/m1/s1.
What are the key properties of 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-3-carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166293328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).