(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C21H22N2O3 — CID 56916720

IUPAC(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCc1ccccc1-c1cccc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C21H22N2O3/c1-14-5-2-3-8-17(14)16-7-4-6-15(9-16)10-23-11-18-19(24)22-12-21(18,13-23)20(25)26/h2-9,18H,10-13H2,1H3,(H,22,24)(H,25,26)/t18-,21+/m0/s1
InChIKeyFVUKQSAQVVDSRI-GHTZIAJQSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds4

About (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56916720) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56916720
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCc1ccccc1-c1cccc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C21H22N2O3/c1-14-5-2-3-8-17(14)16-7-4-6-15(9-16)10-23-11-18-19(24)22-12-21(18,13-23)20(25)26/h2-9,18H,10-13H2,1H3,(H,22,24)(H,25,26)/t18-,21+/m0/s1
InChIKeyFVUKQSAQVVDSRI-GHTZIAJQSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
(3aR*,6aS*)-5-[3-(morpholin-4-ylmethyl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56905082
(3aS,6aR)-3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56919368
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
(3S,4R)-1-benzyl-4-({[3-(trifluoromethyl)benzyl]amino}carbonyl)tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923592
(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 97528203
1-Benzyl-4-{[(4-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203770
1-Benzyl-4-{[(2-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203777
(3S,4R)-1-benzyl-4-[(phenethylamino)carbonyl]tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91911419
(3S,4R)-1-benzyl-4-[(benzylamino)carbonyl]tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91911427
(3S,4R)-1-benzyl-4-{[(2-methylbenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923593

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56916720) is (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is Cc1ccccc1-c1cccc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is FVUKQSAQVVDSRI-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-5-2-3-8-17(14)16-7-4-6-15(9-16)10-23-11-18-19(24)22-12-21(18,13-23)20(25)26/h2-9,18H,10-13H2,1H3,(H,22,24)(H,25,26)/t18-,21+/m0/s1.
What are the key properties of (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[3-(2-methylphenyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56916720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).