(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid

C9H13N3O6S — CID 168695562

IUPAC(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(C(N)=O)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H13N3O6S/c1-4-7(9(15)12(4)19(16,17)18)11-3-5(8(10)14)2-6(11)13/h4-5,7H,2-3H2,1H3,(H2,10,14)(H,16,17,18)/t4-,5?,7-/m0/s1
InChIKeyLUDQRHFJKUEQEY-VZWBMFKNSA-N
MW291.29 g/mol
LogP-2.28
Rot. Bonds3

About (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 168695562) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID168695562
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1[C@H](N2CC(C(N)=O)CC2=O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H13N3O6S/c1-4-7(9(15)12(4)19(16,17)18)11-3-5(8(10)14)2-6(11)13/h4-5,7H,2-3H2,1H3,(H2,10,14)(H,16,17,18)/t4-,5?,7-/m0/s1
InChIKeyLUDQRHFJKUEQEY-VZWBMFKNSA-N
XLogP-2.28
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
CID 168707533
1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696646
(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 29451208
1-methyl-5-oxopyrrolidine-3-carboxamide
CID 541476
3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026
1-(1-ethylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696194
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 168695572
(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168
1-(2,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696695
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
CID 168696844
1-(2-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696654

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 168695562) is (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](N2CC(C(N)=O)CC2=O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is LUDQRHFJKUEQEY-VZWBMFKNSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-4-7(9(15)12(4)19(16,17)18)11-3-5(8(10)14)2-6(11)13/h4-5,7H,2-3H2,1H3,(H2,10,14)(H,16,17,18)/t4-,5?,7-/m0/s1.
What are the key properties of (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 291.29 g/mol, XLogP of -2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 168695562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).