tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate

C13H18FN3O2 — CID 153393968

IUPACtert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)4-11-15-5-10(14)6-16-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyUEAWSAIFUXIVKG-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate (PubChem CID 153393968) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate
PubChem CID153393968
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)4-11-15-5-10(14)6-16-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyUEAWSAIFUXIVKG-UHFFFAOYSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 59418325
Tert-butyl 3-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 68403800
tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]-N-methylcarbamate
CID 132371402
Tert-butyl 4-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate
CID 133553044
tert-butyl N-(4-fluoropyrimidin-2-yl)-N-propylcarbamate
CID 121444062
Tert-butyl 3-(pyrimidin-5-yl)azetidine-1-carboxylate
CID 86198114
tert-Butyl 3-(5-bromopyrimidin-2-yl)azetidine-1-carboxylate
CID 136574340
Tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 129958742
Tert-butyl 3-[(5-bromopyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 165604223
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
CID 58367398
tert-butyl N-[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66799308
Tert-butyl-[2-(5-fluoropyrimidin-2-yl)ethyl]carbamic acid
CID 67456067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate (CID 153393968) is tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate?
The InChIKey is UEAWSAIFUXIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)4-11-15-5-10(14)6-16-11/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(5-fluoropyrimidin-2-yl)methyl]azetidine-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.03, 2 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)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 153393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).