(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid

C14H15Cl2NO6S — CID 20828606

IUPAC(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1(C)C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO6S/c1-14(13(20)23-2)6-11(12(18)19)17(7-14)24(21,22)10-4-8(15)3-9(16)5-10/h3-5,11H,6-7H2,1-2H3,(H,18,19)/t11-,14?/m0/s1
InChIKeyMDMNBBWQRUTWHJ-ZSOXZCCMSA-N
MW396.25 g/mol
LogP2.02
Rot. Bonds4

About (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid

(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 20828606) has the molecular formula C14H15Cl2NO6S and a molecular weight of 396.25 g/mol. Its IUPAC name is (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
PubChem CID20828606
Molecular FormulaC14H15Cl2NO6S
Molecular Weight396.25 g/mol
Exact Mass395.00
IUPAC Name(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1(C)C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO6S/c1-14(13(20)23-2)6-11(12(18)19)17(7-14)24(21,22)10-4-8(15)3-9(16)5-10/h3-5,11H,6-7H2,1-2H3,(H,18,19)/t11-,14?/m0/s1
InChIKeyMDMNBBWQRUTWHJ-ZSOXZCCMSA-N
XLogP2.02
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
CID 124880399
(4R)-1-(3,5-dichlorophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylic acid
CID 20828609
methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate
CID 166541715
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
CID 22324512
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293375
2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523883
(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 101196373
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139095675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid (CID 20828606) is (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid is COC(=O)C1(C)C[C@@H](C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MDMNBBWQRUTWHJ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H15Cl2NO6S/c1-14(13(20)23-2)6-11(12(18)19)17(7-14)24(21,22)10-4-8(15)3-9(16)5-10/h3-5,11H,6-7H2,1-2H3,(H,18,19)/t11-,14?/m0/s1.
What are the key properties of (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 396.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20828606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).