(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H24N2O3 — CID 122111349

IUPAC(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C18H24N2O3/c1-17(2,3)12-6-7-14(19-9-12)15(21)20-10-13-5-4-8-18(13,11-20)16(22)23/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,22,23)/t13-,18+/m0/s1
InChIKeyFQUTUUMNFJUQLE-SCLBCKFNSA-N
MW316.40 g/mol
LogP2.71
Rot. Bonds2

About (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122111349) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122111349
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C18H24N2O3/c1-17(2,3)12-6-7-14(19-9-12)15(21)20-10-13-5-4-8-18(13,11-20)16(22)23/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,22,23)/t13-,18+/m0/s1
InChIKeyFQUTUUMNFJUQLE-SCLBCKFNSA-N
XLogP2.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891
(3aS,6aR)-2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682769
(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683598
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683939
(3aS,6aR)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683779
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682919
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122111349) is (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)(C)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FQUTUUMNFJUQLE-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-17(2,3)12-6-7-14(19-9-12)15(21)20-10-13-5-4-8-18(13,11-20)16(22)23/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,22,23)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122111349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).