tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate

C17H25N3O3 — CID 51218821

IUPACtert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccncc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-6-14(7-11-20)15(21)19-12-13-4-8-18-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,19,21)
InChIKeyDMYBXMCIWWFTDF-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 51218821) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID51218821
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccncc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-6-14(7-11-20)15(21)19-12-13-4-8-18-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,19,21)
InChIKeyDMYBXMCIWWFTDF-UHFFFAOYSA-N
XLogP2.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate
CID 11617530
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
CID 172717342
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
CID 170943001
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 51218821) is tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is DMYBXMCIWWFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-6-14(7-11-20)15(21)19-12-13-4-8-18-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 51218821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).