(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H22N2O5S — CID 100804994

IUPAC(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-2-3-9-19(12)25(23,24)15-7-5-14(6-8-15)18-11-13(17(21)22)10-16(18)20/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyAHYRDRQSEGNFOI-OLZOCXBDSA-N
MW366.44 g/mol
LogP1.69
Rot. Bonds4

About (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 100804994) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID100804994
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-2-3-9-19(12)25(23,24)15-7-5-14(6-8-15)18-11-13(17(21)22)10-16(18)20/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyAHYRDRQSEGNFOI-OLZOCXBDSA-N
XLogP1.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171665866
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]azetidin-2-one
CID 71653935
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 91681503
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 100804994) is (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1.
What is the InChIKey of (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AHYRDRQSEGNFOI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-4-2-3-9-19(12)25(23,24)15-7-5-14(6-8-15)18-11-13(17(21)22)10-16(18)20/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 100804994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).