tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate

C14H20ClN3O2 — CID 153181556

IUPACtert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(Cl)c2ncccn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-10(9-18)7-11(15)12-16-5-4-6-17-12/h4-6,10-11H,7-9H2,1-3H3
InChIKeyWGGPLGUSGDUPAF-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate

tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate (PubChem CID 153181556) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
PubChem CID153181556
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(Cl)c2ncccn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-10(9-18)7-11(15)12-16-5-4-6-17-12/h4-6,10-11H,7-9H2,1-3H3
InChIKeyWGGPLGUSGDUPAF-UHFFFAOYSA-N
XLogP3.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-[(2R)-2-phenyl-2-trimethylsilyloxyethyl]azetidine-1-carboxylate
CID 162402021
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate (CID 153181556) is tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(Cl)c2ncccn2)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate?
The InChIKey is WGGPLGUSGDUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-10(9-18)7-11(15)12-16-5-4-6-17-12/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate?
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate has a molecular weight of 297.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate is sourced from PubChem (CID 153181556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).