methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate

C18H26N2O6S2 — CID 68995257

IUPACmethyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(N2CCCCC2)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O6S2/c1-26-18(21)17-11-14(19-9-4-3-5-10-19)13-20(17)28(24,25)16-8-6-7-15(12-16)27(2,22)23/h6-8,12,14,17H,3-5,9-11,13H2,1-2H3/t14?,17-/m0/s1
InChIKeyATTMPPKMRQXEBL-JRZJBTRGSA-N
MW430.55 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate

methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate (PubChem CID 68995257) has the molecular formula C18H26N2O6S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
PubChem CID68995257
Molecular FormulaC18H26N2O6S2
Molecular Weight430.55 g/mol
Exact Mass430.12
IUPAC Namemethyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(N2CCCCC2)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O6S2/c1-26-18(21)17-11-14(19-9-4-3-5-10-19)13-20(17)28(24,25)16-8-6-7-15(12-16)27(2,22)23/h6-8,12,14,17H,3-5,9-11,13H2,1-2H3/t14?,17-/m0/s1
InChIKeyATTMPPKMRQXEBL-JRZJBTRGSA-N
XLogP0.88
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135043570
methyl (2S,4R)-4-(dimethylamino)-1-[(2,5-dimethyl-3-thienyl)sulfonyl]pyrrolidine-2-carboxylate
CID 50967877
methyl (2R,4R)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 18638488
methyl (2R,4R)-4-amino-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 18638489
methyl (2R,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 18638490
D-Proline, 4-amino-1-(phenylsulfonyl)-, methyl ester, trans-
CID 18638493
methyl (2R,4S)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 18638494
methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 54556361
methyl (2S,4R)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
CID 57614431
N-(benzenesulfonyl)-trans-4-aminoproline, methyl ester
CID 58825064
N-(benzenesulfonyl)-trans-4-azidoproline, methyl ester
CID 58825074
methyl (2S,4R)-4-(benzenesulfonamido)pyrrolidine-2-carboxylate
CID 59907085

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate (CID 68995257) is methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(N2CCCCC2)CN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The InChIKey is ATTMPPKMRQXEBL-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H26N2O6S2/c1-26-18(21)17-11-14(19-9-4-3-5-10-19)13-20(17)28(24,25)16-8-6-7-15(12-16)27(2,22)23/h6-8,12,14,17H,3-5,9-11,13H2,1-2H3/t14?,17-/m0/s1.
What are the key properties of methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate?
methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 68995257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).