(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid

C17H22N2O5S — CID 162660303

IUPAC(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCN1CC(c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C17H22N2O5S/c1-18-10-14(9-16(18)20)12-4-6-15(7-5-12)25(23,24)19-8-2-3-13(11-19)17(21)22/h4-7,13-14H,2-3,8-11H2,1H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyBKNBMCIUDQMLKW-LSLKUGRBSA-N
MW366.44 g/mol
LogP1.12
Rot. Bonds4

About (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid

(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 162660303) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID162660303
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCN1CC(c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C17H22N2O5S/c1-18-10-14(9-16(18)20)12-4-6-15(7-5-12)25(23,24)19-8-2-3-13(11-19)17(21)22/h4-7,13-14H,2-3,8-11H2,1H3,(H,21,22)/t13-,14?/m0/s1
InChIKeyBKNBMCIUDQMLKW-LSLKUGRBSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 162660303) is (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid is CN1CC(c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)cc2)CC1=O.
What is the InChIKey of (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is BKNBMCIUDQMLKW-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-18-10-14(9-16(18)20)12-4-6-15(7-5-12)25(23,24)19-8-2-3-13(11-19)17(21)22/h4-7,13-14H,2-3,8-11H2,1H3,(H,21,22)/t13-,14?/m0/s1.
What are the key properties of (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162660303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).