(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H20F2N2O2 — CID 72842610

IUPAC(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20F2N2O2/c1-2-5-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-3-4-14(18)6-15(12)19/h2-4,6,13H,1,5,7-11H2,(H,22,23)/t13-,17-/m1/s1
InChIKeyFNSTXKOHWUZOOW-CXAGYDPISA-N
MW322.36 g/mol
LogP1.97
Rot. Bonds5

About (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72842610) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72842610
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20F2N2O2/c1-2-5-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-3-4-14(18)6-15(12)19/h2-4,6,13H,1,5,7-11H2,(H,22,23)/t13-,17-/m1/s1
InChIKeyFNSTXKOHWUZOOW-CXAGYDPISA-N
XLogP1.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691367
(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
1-Benzyl-3-fluoropyrrolidine-3-carboxylic acid
CID 84028397
rac-(3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride, trans
CID 119031644
1-Benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 110203775
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(3aS*,6aS*)-2-cyclopentyl-5-(2-fluorobenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72874978
(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
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 97401883

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72842610) is (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FNSTXKOHWUZOOW-CXAGYDPISA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-2-5-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-3-4-14(18)6-15(12)19/h2-4,6,13H,1,5,7-11H2,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2,4-difluorophenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72842610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).