tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate

C13H18FN3O3 — CID 168824705

IUPACtert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2nccnc2F)C1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-6-8(7-17)10(18)9-11(14)16-5-4-15-9/h4-5,8,10,18H,6-7H2,1-3H3
InChIKeyDKNDAKICCQMNIU-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate

tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate (PubChem CID 168824705) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
PubChem CID168824705
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2nccnc2F)C1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-6-8(7-17)10(18)9-11(14)16-5-4-15-9/h4-5,8,10,18H,6-7H2,1-3H3
InChIKeyDKNDAKICCQMNIU-UHFFFAOYSA-N
XLogP1.52
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
CID 122704823
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
tert-butyl 3-[(3-methoxypyrazin-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092671
tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 71183822
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate (CID 168824705) is tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(O)c2nccnc2F)C1.
What is the InChIKey of tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate?
The InChIKey is DKNDAKICCQMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-6-8(7-17)10(18)9-11(14)16-5-4-15-9/h4-5,8,10,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 168824705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).