(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C15H18N2O5S — CID 28732907

IUPAC(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C15H18N2O5S/c18-14-9-11(15(19)20)10-17(14)12-3-5-13(6-4-12)23(21,22)16-7-1-2-8-16/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyQLQHUTYHVWDBKX-NSHDSACASA-N
MW338.38 g/mol
LogP0.91
Rot. Bonds4

About (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 28732907) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID28732907
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C15H18N2O5S/c18-14-9-11(15(19)20)10-17(14)12-3-5-13(6-4-12)23(21,22)16-7-1-2-8-16/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyQLQHUTYHVWDBKX-NSHDSACASA-N
XLogP0.91
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51717969
N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 100804994
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 91681503
1-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171665866
5-oxo-1-phenyl-N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 17153935
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51721644
(3R)-N-(6-methyl-2-pyridinyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51719157

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 28732907) is (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QLQHUTYHVWDBKX-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O5S/c18-14-9-11(15(19)20)10-17(14)12-3-5-13(6-4-12)23(21,22)16-7-1-2-8-16/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 28732907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).