tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid

C11H16FN3O2 — CID 67456067

IUPACtert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-11(2,3)15(10(16)17)5-4-9-13-6-8(12)7-14-9/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyFDXORAYUIXLBRO-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid

tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid (PubChem CID 67456067) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
PubChem CID67456067
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Nametert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-11(2,3)15(10(16)17)5-4-9-13-6-8(12)7-14-9/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyFDXORAYUIXLBRO-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
4-(5-Fluoropyrimidin-2-yl)piperazine-1-carboxylic acid
CID 23149857
tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
CID 66623930
Tert-butyl-[1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
CID 66623932
1-(5-Fluoropyrimidin-2-yl)ethylcarbamic acid
CID 67123942
[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
CID 67300285
2-(5-Fluoropyrimidin-2-yl)ethylcarbamic acid
CID 68720815
(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylic acid
CID 69455934
3-(5-Fluoropyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91127549
(4-Fluoropyrimidin-2-yl)-propylcarbamic acid
CID 117834009
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] hydrogen carbonate
CID 118305707
tert-Butyl 3-(5-fluoropyrimidin-2-yl)azetidine-1-carboxylate
CID 125452139

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid (CID 67456067) is tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid is CC(C)(C)N(CCc1ncc(F)cn1)C(=O)O.
What is the InChIKey of tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The InChIKey is FDXORAYUIXLBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-11(2,3)15(10(16)17)5-4-9-13-6-8(12)7-14-9/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid has a molecular weight of 241.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 67456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).