ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate

C15H24N4O4 — CID 171074856

IUPACethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H24N4O4/c1-6-22-13(20)12-10(2)19(17-16-12)11-7-8-18(9-11)14(21)23-15(3,4)5/h11H,6-9H2,1-5H3
InChIKeyQWSWIGWXRADBCV-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.95
Rot. Bonds3

About ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate

ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 171074856) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID171074856
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nameethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C15H24N4O4/c1-6-22-13(20)12-10(2)19(17-16-12)11-7-8-18(9-11)14(21)23-15(3,4)5/h11H,6-9H2,1-5H3
InChIKeyQWSWIGWXRADBCV-UHFFFAOYSA-N
XLogP1.95
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 125453280
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 171074856) is ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is QWSWIGWXRADBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-6-22-13(20)12-10(2)19(17-16-12)11-7-8-18(9-11)14(21)23-15(3,4)5/h11H,6-9H2,1-5H3.
What are the key properties of ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate?
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 171074856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).