(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid

C17H24N4O3 — CID 166284741

IUPAC(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC(n2cnnc2)C1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12
InChIInChI=1S/C17H24N4O3/c22-15(12-8-13(9-12)20-10-18-19-11-20)21-7-6-17(16(23)24)5-3-1-2-4-14(17)21/h10-14H,1-9H2,(H,23,24)/t12?,13?,14-,17+/m0/s1
InChIKeyGUTGRCWPEJEDOU-TXBNBULBSA-N
MW332.40 g/mol
LogP1.87
Rot. Bonds3

About (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid

(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid (PubChem CID 166284741) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
PubChem CID166284741
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
SMILESO=C(C1CC(n2cnnc2)C1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12
InChIInChI=1S/C17H24N4O3/c22-15(12-8-13(9-12)20-10-18-19-11-20)21-7-6-17(16(23)24)5-3-1-2-4-14(17)21/h10-14H,1-9H2,(H,23,24)/t12?,13?,14-,17+/m0/s1
InChIKeyGUTGRCWPEJEDOU-TXBNBULBSA-N
XLogP1.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
CID 166271036
piperidin-1-yl-[(1R,3R)-3-(1,2,4-triazol-4-yl)cyclopentyl]methanone
CID 141141122
(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 138056839
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
N-[1-(cyclopropanecarbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3a-yl]-1-cyclopropylpyrazole-4-carboxamide
CID 166434460
(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid
CID 166290739
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
CID 129493702
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
1-cyclohex-2-en-1-ylcyclohexane-1-carboxylic acid
CID 114620507
1-(2-hydroxycyclopentyl)cyclohexane-1-carboxylic acid
CID 79426205
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
CID 163469121

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid (CID 166284741) is (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid is O=C(C1CC(n2cnnc2)C1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12.
What is the InChIKey of (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The InChIKey is GUTGRCWPEJEDOU-TXBNBULBSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-15(12-8-13(9-12)20-10-18-19-11-20)21-7-6-17(16(23)24)5-3-1-2-4-14(17)21/h10-14H,1-9H2,(H,23,24)/t12?,13?,14-,17+/m0/s1.
What are the key properties of (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 166284741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).