tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate

C14H22N4O2 — CID 168909230

IUPACtert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESC=C([C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)n1cnnc1
InChIInChI=1S/C14H22N4O2/c1-10-6-12(11(2)17-8-15-16-9-17)18(7-10)13(19)20-14(3,4)5/h8-10,12H,2,6-7H2,1,3-5H3/t10-,12+/m1/s1
InChIKeyFRTQMKTYGSEISK-PWSUYJOCSA-N
MW278.36 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 168909230) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID168909230
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESC=C([C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)n1cnnc1
InChIInChI=1S/C14H22N4O2/c1-10-6-12(11(2)17-8-15-16-9-17)18(7-10)13(19)20-14(3,4)5/h8-10,12H,2,6-7H2,1,3-5H3/t10-,12+/m1/s1
InChIKeyFRTQMKTYGSEISK-PWSUYJOCSA-N
XLogP2.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159785005
tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
CID 174682221
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate (CID 168909230) is tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate is C=C([C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)n1cnnc1.
What is the InChIKey of tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is FRTQMKTYGSEISK-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-6-12(11(2)17-8-15-16-9-17)18(7-10)13(19)20-14(3,4)5/h8-10,12H,2,6-7H2,1,3-5H3/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-methyl-2-[1-(1,2,4-triazol-4-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).