(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H22ClFN2O3 — CID 77088887

IUPAC(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22ClFN2O3/c1-2-6-21-8-12-9-22(11-18(12,10-21)17(24)25)16(23)7-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,24,25)/t12-,18-/m0/s1
InChIKeySLBLEEJEOGCTFN-SGTLLEGYSA-N
MW368.84 g/mol
LogP2.28
Rot. Bonds5

About (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 77088887) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID77088887
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Name(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22ClFN2O3/c1-2-6-21-8-12-9-22(11-18(12,10-21)17(24)25)16(23)7-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,24,25)/t12-,18-/m0/s1
InChIKeySLBLEEJEOGCTFN-SGTLLEGYSA-N
XLogP2.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S*,4S*)-1-[(2-chlorophenyl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid
CID 72857440
2-[{[(3R*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol
CID 72880905
(3aR*,6aR*)-2-allyl-5-(3-chloro-2-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72856751
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(3-fluorophenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72907276
1-[(3aS,6aS)-2-[2-(3-fluorophenyl)acetyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
CID 132429326
2-(2-Chlorophenyl)-1-[5-(propan-2-YL)-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrol-2-YL]ethan-1-one
CID 132445542
2-(3-Chlorophenyl)-1-[5-methyl-3A-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-C]pyrrol-2-YL]ethan-1-one
CID 132449062
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164629925
(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164631783
(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164635918
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aS)-5-(3-chloro-2-fluorobenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168452242

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 77088887) is (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCN1C[C@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SLBLEEJEOGCTFN-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-2-6-21-8-12-9-22(11-18(12,10-21)17(24)25)16(23)7-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,24,25)/t12-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 368.84 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(2-chloro-6-fluorophenyl)acetyl]-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 77088887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).