tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate

C20H27N3O4 — CID 59865025

IUPACtert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(O)CC(=O)c2ccnc(C#N)c2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-8-5-14(6-9-23)10-17(24)12-18(25)15-4-7-22-16(11-15)13-21/h4,7,11,14,17,24H,5-6,8-10,12H2,1-3H3
InChIKeyOZOVNFDXHIRIEU-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 59865025) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
PubChem CID59865025
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(O)CC(=O)c2ccnc(C#N)c2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-8-5-14(6-9-23)10-17(24)12-18(25)15-4-7-22-16(11-15)13-21/h4,7,11,14,17,24H,5-6,8-10,12H2,1-3H3
InChIKeyOZOVNFDXHIRIEU-UHFFFAOYSA-N
XLogP2.92
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate
CID 59865068
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 121374278
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate (CID 59865025) is tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(O)CC(=O)c2ccnc(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate?
The InChIKey is OZOVNFDXHIRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-8-5-14(6-9-23)10-17(24)12-18(25)15-4-7-22-16(11-15)13-21/h4,7,11,14,17,24H,5-6,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).