tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate

C12H17N3O2 — CID 162700486

IUPACtert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1ncccn1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-5-9(15)10-13-6-4-7-14-10/h4,6-7,9H,5,8H2,1-3H3
InChIKeyRLIDUUGBPIOMGT-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate

tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate (PubChem CID 162700486) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
PubChem CID162700486
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1ncccn1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-5-9(15)10-13-6-4-7-14-10/h4,6-7,9H,5,8H2,1-3H3
InChIKeyRLIDUUGBPIOMGT-UHFFFAOYSA-N
XLogP2.16
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
CID 175877765
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 59650638
tert-butyl 2-(1,3-thiazol-5-yl)azetidine-1-carboxylate
CID 174554546
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate
CID 175404109
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate (CID 162700486) is tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1ncccn1.
What is the InChIKey of tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate?
The InChIKey is RLIDUUGBPIOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-5-9(15)10-13-6-4-7-14-10/h4,6-7,9H,5,8H2,1-3H3.
What are the key properties of tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate?
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate is sourced from PubChem (CID 162700486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).