tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H27FN4O4 — CID 140556342

IUPACtert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CC[18F])nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27FN4O4/c1-15(2,3)24-13(22)12(18-14(23)25-16(4,5)6)9-11-10-21(8-7-17)20-19-11/h10,12H,7-9H2,1-6H3,(H,18,23)/i17-1
InChIKeyNEEDKTWTVBDHST-SJPDSGJFSA-N
MW357.42 g/mol
LogP2.03
Rot. Bonds6

About tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 140556342) has the molecular formula C16H27FN4O4 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID140556342
Molecular FormulaC16H27FN4O4
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Nametert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CC[18F])nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27FN4O4/c1-15(2,3)24-13(22)12(18-14(23)25-16(4,5)6)9-11-10-21(8-7-17)20-19-11/h10,12H,7-9H2,1-6H3,(H,18,23)/i17-1
InChIKeyNEEDKTWTVBDHST-SJPDSGJFSA-N
XLogP2.03
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate
CID 91588543
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
CID 164728666
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102364779
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 118966081
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 140556342) is tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1cn(CC[18F])nn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NEEDKTWTVBDHST-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H27FN4O4/c1-15(2,3)24-13(22)12(18-14(23)25-16(4,5)6)9-11-10-21(8-7-17)20-19-11/h10,12H,7-9H2,1-6H3,(H,18,23)/i17-1.
What are the key properties of tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 357.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 140556342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).