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

C20H28N2O3 — CID 72879493

IUPAC(3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3ccc(CC(C)C)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)8-16-4-6-17(7-5-16)9-21-10-18-11-22(15(3)23)13-20(18,12-21)19(24)25/h4-7,14,18H,8-13H2,1-3H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyFGLVGPAMDDERPI-ICSRJNTNSA-N
MW344.46 g/mol
LogP2.25
Rot. Bonds5

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

(3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72879493) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72879493
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(Cc3ccc(CC(C)C)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)8-16-4-6-17(7-5-16)9-21-10-18-11-22(15(3)23)13-20(18,12-21)19(24)25/h4-7,14,18H,8-13H2,1-3H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyFGLVGPAMDDERPI-ICSRJNTNSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277
1-(4-Isopropylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3918504
(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201580
(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201583
(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201620
(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201621
(3aR,6aS)-2-benzyl-5-octyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201622
(3aR*,6aS*)-5-[(2'-methylbiphenyl-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56916720
(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
(3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2,3-difluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70714747

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72879493) is (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@@H]2CN(Cc3ccc(CC(C)C)cc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FGLVGPAMDDERPI-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)8-16-4-6-17(7-5-16)9-21-10-18-11-22(15(3)23)13-20(18,12-21)19(24)25/h4-7,14,18H,8-13H2,1-3H3,(H,24,25)/t18-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-acetyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72879493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).