tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate

C22H28ClN3O2 — CID 86603296

IUPACtert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cccc(-c3ccnc(Cl)n3)c2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-16(11-14-26)7-8-17-5-4-6-18(15-17)19-9-12-24-20(23)25-19/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3
InChIKeyRWEFRRBGEVVORV-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 86603296) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
PubChem CID86603296
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cccc(-c3ccnc(Cl)n3)c2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-16(11-14-26)7-8-17-5-4-6-18(15-17)19-9-12-24-20(23)25-19/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3
InChIKeyRWEFRRBGEVVORV-UHFFFAOYSA-N
XLogP5.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
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tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
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tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate
CID 86637290
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
CID 86603270
tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate
CID 58199849
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate (CID 86603296) is tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2cccc(-c3ccnc(Cl)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is RWEFRRBGEVVORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)26-13-10-16(11-14-26)7-8-17-5-4-6-18(15-17)19-9-12-24-20(23)25-19/h4-6,9,12,15-16H,7-8,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 401.94 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86603296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).