(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H20N4O4 — CID 120682073

IUPAC(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20N4O4/c1-10-13(19-14(25-10)11-6-18-20(2)7-11)15(22)21-8-12-4-3-5-17(12,9-21)16(23)24/h6-7,12H,3-5,8-9H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
InChIKeyLVIMKUHVKMVEGE-YVEFUNNKSA-N
MW344.37 g/mol
LogP1.71
Rot. Bonds3

About (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682073) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682073
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20N4O4/c1-10-13(19-14(25-10)11-6-18-20(2)7-11)15(22)21-8-12-4-3-5-17(12,9-21)16(23)24/h6-7,12H,3-5,8-9H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
InChIKeyLVIMKUHVKMVEGE-YVEFUNNKSA-N
XLogP1.71
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
CID 120818131
[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124614105
(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683890
(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076872
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684014
3-amino-N-[[1-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]piperidin-2-yl]methyl]propanamide
CID 120578685
(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679
[2-(5-chlorothiophen-2-yl)morpholin-4-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
CID 139011742
(3aS,6aR)-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088047
(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683793

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682073) is (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is LVIMKUHVKMVEGE-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-13(19-14(25-10)11-6-18-20(2)7-11)15(22)21-8-12-4-3-5-17(12,9-21)16(23)24/h6-7,12H,3-5,8-9H2,1-2H3,(H,23,24)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).