tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate

C13H16FN3O2 — CID 138635877

IUPACtert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1
InChIInChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h4,6-7H,5,8H2,1-3H3
InChIKeyCTNLTLBTKZAMKX-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 138635877) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID138635877
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Nametert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1
InChIInChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h4,6-7H,5,8H2,1-3H3
InChIKeyCTNLTLBTKZAMKX-UHFFFAOYSA-N
XLogP2.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59418325
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tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]-N-methylcarbamate
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tert-butyl N-(4-fluoropyrimidin-2-yl)-N-propylcarbamate
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tert-Butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate
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tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-propyl-N-pyrimidin-2-ylcarbamate
CID 135085840
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265874
tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
O-(4-Amino-5-fluoropyrimidin-2-yl)-tert-butyl N-methyl-N-hydroxycarbamate
CID 57818553
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
CID 58367398
(R)-tert-Butyl 3-((5-fluoropyrimidin-2-yl)oxy)pyrrolidine-1-carboxylate
CID 66519798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 138635877) is tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CTNLTLBTKZAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h4,6-7H,5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 265.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 138635877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).