(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C14H13Cl2F2NO2 — CID 141279668

IUPAC(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC(F)(F)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2F2NO2/c15-10-2-1-8(3-11(10)16)13-6-14(17,18)4-9(13)5-19(7-13)12(20)21/h1-3,9H,4-7H2,(H,20,21)/t9-,13+/m1/s1
InChIKeyYYKZEHVJBRKGLQ-RNCFNFMXSA-N
MW336.17 g/mol
LogP4.27
Rot. Bonds1

About (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 141279668) has the molecular formula C14H13Cl2F2NO2 and a molecular weight of 336.17 g/mol. Its IUPAC name is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID141279668
Molecular FormulaC14H13Cl2F2NO2
Molecular Weight336.17 g/mol
Exact Mass335.03
IUPAC Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC(F)(F)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2F2NO2/c15-10-2-1-8(3-11(10)16)13-6-14(17,18)4-9(13)5-19(7-13)12(20)21/h1-3,9H,4-7H2,(H,20,21)/t9-,13+/m1/s1
InChIKeyYYKZEHVJBRKGLQ-RNCFNFMXSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-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

(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid
CID 56952380
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 158627259
prop-1-en-2-yl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 66837713
1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 68852014
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628468
(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 159144710
(1R)-1-(4-chloro-3-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 91667617

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 141279668) is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CC(F)(F)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is YYKZEHVJBRKGLQ-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H13Cl2F2NO2/c15-10-2-1-8(3-11(10)16)13-6-14(17,18)4-9(13)5-19(7-13)12(20)21/h1-3,9H,4-7H2,(H,20,21)/t9-,13+/m1/s1.
What are the key properties of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 336.17 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 141279668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).