(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid

C15H18ClNO5S — CID 133114332

IUPAC(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C15H18ClNO5S/c1-22-13-5-4-10(16)6-14(13)23(20,21)17-7-11(9-2-3-9)12(8-17)15(18)19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyIKNQWLLPYPSMBA-NEPJUHHUSA-N
MW359.83 g/mol
LogP2.08
Rot. Bonds5

About (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 133114332) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID133114332
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Name(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C15H18ClNO5S/c1-22-13-5-4-10(16)6-14(13)23(20,21)17-7-11(9-2-3-9)12(8-17)15(18)19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyIKNQWLLPYPSMBA-NEPJUHHUSA-N
XLogP2.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-amino-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-ol;hydrochloride
CID 154911275
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
N-[3-(5-chloro-2-methoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]ethenesulfonamide
CID 146210987
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 6458860
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138383287
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
(3R)-3-tert-butylsulfonyl-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidine
CID 97427292
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 72718927

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 133114332) is (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid is COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is IKNQWLLPYPSMBA-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-22-13-5-4-10(16)6-14(13)23(20,21)17-7-11(9-2-3-9)12(8-17)15(18)19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 359.83 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).