methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate

C12H19N5O5S — CID 112531575

IUPACmethyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cn1ncc(NS(C)(=O)=O)n1
InChIInChI=1S/C12H19N5O5S/c1-22-12(19)9-5-3-4-6-16(9)11(18)8-17-13-7-10(14-17)15-23(2,20)21/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyBDKMDOGPIMWRGX-UHFFFAOYSA-N
MW345.38 g/mol
LogP-0.80
Rot. Bonds5

About methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate

methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate (PubChem CID 112531575) has the molecular formula C12H19N5O5S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate
PubChem CID112531575
Molecular FormulaC12H19N5O5S
Molecular Weight345.38 g/mol
Exact Mass345.11
IUPAC Namemethyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)Cn1ncc(NS(C)(=O)=O)n1
InChIInChI=1S/C12H19N5O5S/c1-22-12(19)9-5-3-4-6-16(9)11(18)8-17-13-7-10(14-17)15-23(2,20)21/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyBDKMDOGPIMWRGX-UHFFFAOYSA-N
XLogP-0.80
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[2-(4-acetamidotriazol-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 112531510
methyl N-[2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
CID 112531885
N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
CID 112531411
methyl (2R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 79833334
methyl (2R)-1-(2-cyclobutylacetyl)piperidine-2-carboxylate
CID 103737516
methyl 1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410266
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl (2R)-1-[2-(5-bromo-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 166391031
methyl 1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 107337953
methyl 1-[2-(cyclopropylmethylamino)acetyl]piperidine-2-carboxylate
CID 54870307
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate (CID 112531575) is methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)Cn1ncc(NS(C)(=O)=O)n1.
What is the InChIKey of methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is BDKMDOGPIMWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O5S/c1-22-12(19)9-5-3-4-6-16(9)11(18)8-17-13-7-10(14-17)15-23(2,20)21/h7,9H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate?
methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 345.38 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(methanesulfonamido)triazol-2-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 112531575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).