(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H27N3O4 — CID 122011667

IUPAC(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CN2CCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-14-4-6-15(7-5-14)11-23-10-8-17(18(23)25)22-20(28)24-12-16-3-2-9-21(16,13-24)19(26)27/h4-7,16-17H,2-3,8-13H2,1H3,(H,22,28)(H,26,27)/t16-,17?,21+/m0/s1
InChIKeyADPFDHKLPYJSON-DSSITSQDSA-N
MW385.46 g/mol
LogP1.99
Rot. Bonds4

About (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122011667) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122011667
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CN2CCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-14-4-6-15(7-5-14)11-23-10-8-17(18(23)25)22-20(28)24-12-16-3-2-9-21(16,13-24)19(26)27/h4-7,16-17H,2-3,8-13H2,1H3,(H,22,28)(H,26,27)/t16-,17?,21+/m0/s1
InChIKeyADPFDHKLPYJSON-DSSITSQDSA-N
XLogP1.99
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-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-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076491
(3aS,6aR)-2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683266
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005442
(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002296
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(1-benzyl-2-methylpyrrolidin-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010859
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095074
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122011667) is (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(CN2CCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2=O)cc1.
What is the InChIKey of (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ADPFDHKLPYJSON-DSSITSQDSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-4-6-15(7-5-14)11-23-10-8-17(18(23)25)22-20(28)24-12-16-3-2-9-21(16,13-24)19(26)27/h4-7,16-17H,2-3,8-13H2,1H3,(H,22,28)(H,26,27)/t16-,17?,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122011667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).