tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid

C11H16FN3O2 — CID 66623930

IUPACtert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
SMILESC[C@@H](c1ncc(F)cn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15(10(16)17)11(2,3)4/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1
InChIKeyXJKIFQCMBDMDNV-ZETCQYMHSA-N
MW241.27 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid

tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid (PubChem CID 66623930) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
PubChem CID66623930
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Nametert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
SMILESC[C@@H](c1ncc(F)cn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15(10(16)17)11(2,3)4/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1
InChIKeyXJKIFQCMBDMDNV-ZETCQYMHSA-N
XLogP2.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.46
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
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
CID 58367398
[(1S)-1-(5-fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid
CID 66623931
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
Tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
CID 67456067
[1-(5-Fluoropyrimidin-2-yl)-3,3-dimethylbutyl]carbamic acid
CID 68155713
2-(5-Fluoropyrimidin-2-yl)ethylcarbamic acid
CID 68720815
Tert-butyl-[1-(2-fluoropyrimidin-5-yl)piperidin-4-yl]carbamic acid
CID 68847080
tert-Butyl 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 69452823

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid (CID 66623930) is tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid is C[C@@H](c1ncc(F)cn1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
The InChIKey is XJKIFQCMBDMDNV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15(10(16)17)11(2,3)4/h5-7H,1-4H3,(H,16,17)/t7-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid?
tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid has a molecular weight of 241.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 66623930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).