tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate

C17H25N3O3 — CID 51253317

IUPACtert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccncc2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(12-20)15(21)19-11-13-6-8-18-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyURBUCFZVEMNTGC-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 51253317) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID51253317
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccncc2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(12-20)15(21)19-11-13-6-8-18-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyURBUCFZVEMNTGC-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 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
tert-butyl (3R)-3-[(2-cyclopentyloxy-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 51941848
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 51253317) is tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccncc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is URBUCFZVEMNTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(12-20)15(21)19-11-13-6-8-18-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-(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 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 51253317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).