(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C14H15ClFNO4S — CID 166273188

IUPAC(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1
InChIInChI=1S/C14H15ClFNO4S/c15-11-1-2-13(12(16)5-11)22(20,21)17-6-9-3-8(14(18)19)4-10(9)7-17/h1-2,5,8-10H,3-4,6-7H2,(H,18,19)/t8?,9-,10+
InChIKeyBOSBAAXSCQAKLW-PBINXNQUSA-N
MW347.80 g/mol
LogP2.21
Rot. Bonds3

About (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 166273188) has the molecular formula C14H15ClFNO4S and a molecular weight of 347.80 g/mol. Its IUPAC name is (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID166273188
Molecular FormulaC14H15ClFNO4S
Molecular Weight347.80 g/mol
Exact Mass347.04
IUPAC Name(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1
InChIInChI=1S/C14H15ClFNO4S/c15-11-1-2-13(12(16)5-11)22(20,21)17-6-9-3-8(14(18)19)4-10(9)7-17/h1-2,5,8-10H,3-4,6-7H2,(H,18,19)/t8?,9-,10+
InChIKeyBOSBAAXSCQAKLW-PBINXNQUSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598576
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 166273188) is (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is O=C(O)C1C[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is BOSBAAXSCQAKLW-PBINXNQUSA-N. The full InChI is InChI=1S/C14H15ClFNO4S/c15-11-1-2-13(12(16)5-11)22(20,21)17-6-9-3-8(14(18)19)4-10(9)7-17/h1-2,5,8-10H,3-4,6-7H2,(H,18,19)/t8?,9-,10+.
What are the key properties of (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 166273188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).