(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

C15H21N3O4 — CID 122088047

IUPAC(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
SMILESCCc1noc(C)c1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H21N3O4/c1-3-11-12(9(2)22-17-11)16-14(21)18-7-10-5-4-6-15(10,8-18)13(19)20/h10H,3-8H2,1-2H3,(H,16,21)(H,19,20)/t10-,15+/m0/s1
InChIKeyCGMMVRIANYKMNA-ZUZCIYMTSA-N
MW307.35 g/mol
LogP2.26
Rot. Bonds3

About (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

(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 (PubChem CID 122088047) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122088047
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(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
SMILESCCc1noc(C)c1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H21N3O4/c1-3-11-12(9(2)22-17-11)16-14(21)18-7-10-5-4-6-15(10,8-18)13(19)20/h10H,3-8H2,1-2H3,(H,16,21)(H,19,20)/t10-,15+/m0/s1
InChIKeyCGMMVRIANYKMNA-ZUZCIYMTSA-N
XLogP2.26
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128965687
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093492
(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086319
(3aS,6aR)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087607
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aR)-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005749
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1noc(C)c1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is CGMMVRIANYKMNA-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-11-12(9(2)22-17-11)16-14(21)18-7-10-5-4-6-15(10,8-18)13(19)20/h10H,3-8H2,1-2H3,(H,16,21)(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 307.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122088047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).