tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate

C19H29N3O4S — CID 168896604

IUPACtert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
SMILESCSc1ncc(OC2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)22-7-5-13(6-8-22)24-14-9-15(10-14)25-16-11-20-17(27-4)21-12-16/h11-15H,5-10H2,1-4H3
InChIKeyOLMBGFHVFSUUDA-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 168896604) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
PubChem CID168896604
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
SMILESCSc1ncc(OC2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)22-7-5-13(6-8-22)24-14-9-15(10-14)25-16-11-20-17(27-4)21-12-16/h11-15H,5-10H2,1-4H3
InChIKeyOLMBGFHVFSUUDA-UHFFFAOYSA-N
XLogP3.52
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-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-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[4-[3-[(4-bromo-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carbonyl]piperidine-1-carboxylate
CID 146316604
tert-butyl 4-[3-[(4-ethenyl-2-pyridinyl)oxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 168901562
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 66569866
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate (CID 168896604) is tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate is CSc1ncc(OC2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1.
What is the InChIKey of tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is OLMBGFHVFSUUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-19(2,3)26-18(23)22-7-5-13(6-8-22)24-14-9-15(10-14)25-16-11-20-17(27-4)21-12-16/h11-15H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 168896604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).