(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H22F2N2O3 — CID 70714747

IUPAC(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C19H22F2N2O3/c1-11-2-5-13(16(21)15(11)20)7-22-8-14-17(24)23(6-12-3-4-12)10-19(14,9-22)18(25)26/h2,5,12,14H,3-4,6-10H2,1H3,(H,25,26)/t14-,19-/m0/s1
InChIKeyQWRNFCIBAQRRLI-LIRRHRJNSA-N
MW364.39 g/mol
LogP2.03
Rot. Bonds5

About (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70714747) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70714747
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C19H22F2N2O3/c1-11-2-5-13(16(21)15(11)20)7-22-8-14-17(24)23(6-12-3-4-12)10-19(14,9-22)18(25)26/h2,5,12,14H,3-4,6-10H2,1H3,(H,25,26)/t14-,19-/m0/s1
InChIKeyQWRNFCIBAQRRLI-LIRRHRJNSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

5-Oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid
CID 2739201
1-((2,6-Difluorophenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17823352
(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-(methylthio)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70723018
(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507819
(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 110203766
1-Benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 110203775
1-Benzyl-4-[(cyanomethyl)(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 110203785
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(3aS*,6aS*)-2-acetyl-5-(4-isobutylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72879493
(3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(3,4,5-trifluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72905426
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(3-fluorophenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72907276

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70714747) is (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc(CN2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)c(F)c1F.
What is the InChIKey of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QWRNFCIBAQRRLI-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-11-2-5-13(16(21)15(11)20)7-22-8-14-17(24)23(6-12-3-4-12)10-19(14,9-22)18(25)26/h2,5,12,14H,3-4,6-10H2,1H3,(H,25,26)/t14-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 364.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropylmethyl)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70714747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).