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

C18H20N4O3 — CID 120683939

IUPAC(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nn2)cc1
InChIInChI=1S/C18H20N4O3/c1-12-4-6-14(7-5-12)22-10-15(19-20-22)16(23)21-9-13-3-2-8-18(13,11-21)17(24)25/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyGBHIDCJOCXXGNH-SCLBCKFNSA-N
MW340.38 g/mol
LogP1.90
Rot. Bonds3

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

(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683939) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683939
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nn2)cc1
InChIInChI=1S/C18H20N4O3/c1-12-4-6-14(7-5-12)22-10-15(19-20-22)16(23)21-9-13-3-2-8-18(13,11-21)17(24)25/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyGBHIDCJOCXXGNH-SCLBCKFNSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837
(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683366
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120815859
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891
[(2R)-2-(aminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124698560
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683939) is (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(-n2cc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nn2)cc1.
What is the InChIKey of (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is GBHIDCJOCXXGNH-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-4-6-14(7-5-12)22-10-15(19-20-22)16(23)21-9-13-3-2-8-18(13,11-21)17(24)25/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,24,25)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).