ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

C16H22N4O5S — CID 95099159

IUPACethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O
InChIInChI=1S/C16H22N4O5S/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(7-8-14(19)17-20)26(23,24)18-9-5-6-10-18/h7-8,11,13H,3-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyMAMGKDUSTSCVQE-CYBMUJFWSA-N
MW382.44 g/mol
LogP0.79
Rot. Bonds6

About ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (PubChem CID 95099159) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
PubChem CID95099159
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Nameethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O
InChIInChI=1S/C16H22N4O5S/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(7-8-14(19)17-20)26(23,24)18-9-5-6-10-18/h7-8,11,13H,3-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyMAMGKDUSTSCVQE-CYBMUJFWSA-N
XLogP0.79
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-2-(3-oxo-6-thiomorpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 95099173
ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate
CID 95099163
2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157954
6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9281893
3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 53157958
N-butan-2-yl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170604

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The IUPAC name of ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (CID 95099159) is ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.
What is the SMILES notation for ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The canonical SMILES for ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is CCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCCC3)cn2c1=O.
What is the InChIKey of ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
The InChIKey is MAMGKDUSTSCVQE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-3-13(15(21)25-4-2)20-16(22)19-11-12(7-8-14(19)17-20)26(23,24)18-9-5-6-10-18/h7-8,11,13H,3-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?
ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate has a molecular weight of 382.44 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is sourced from PubChem (CID 95099159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).