tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate

C12H16ClN3O2 — CID 118464538

IUPACtert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3
InChIKeyMMDSXMCVAPDSFI-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.46
Rot. Bonds1

About tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate

tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 118464538) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID118464538
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3
InChIKeyMMDSXMCVAPDSFI-UHFFFAOYSA-N
XLogP2.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate (CID 118464538) is tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is MMDSXMCVAPDSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 118464538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).