2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H18N4O4S — CID 118769465

IUPAC2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H18N4O4S/c1-18-10-14(16-17-18)13-9-19(8-11(13)7-15(20)21)24(22,23)12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyWDHFHHBCGTXUKW-WCQYABFASA-N
MW350.40 g/mol
LogP0.69
Rot. Bonds5

About 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118769465) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118769465
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H18N4O4S/c1-18-10-14(16-17-18)13-9-19(8-11(13)7-15(20)21)24(22,23)12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyWDHFHHBCGTXUKW-WCQYABFASA-N
XLogP0.69
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118779591
2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid
CID 118777226
2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118777122
2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118782546
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
2-[(3R,4S)-1-(2-methylpropylsulfonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118794986
ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate
CID 129024502
2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576776
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 120766300
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
CID 162802683

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118769465) is 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is WDHFHHBCGTXUKW-WCQYABFASA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-18-10-14(16-17-18)13-9-19(8-11(13)7-15(20)21)24(22,23)12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118769465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).