tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate

C17H26N2O3 — CID 170943001

IUPACtert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
SMILES[2H]C([2H])(OCc1ccncc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-6-15(7-11-19)13-21-12-14-4-8-18-9-5-14/h4-5,8-9,15H,6-7,10-13H2,1-3H3/i13D2
InChIKeyIOEKBANZXNUHTH-KLTYLHELSA-N
MW308.42 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate (PubChem CID 170943001) has the molecular formula C17H26N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
PubChem CID170943001
Molecular FormulaC17H26N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
SMILES[2H]C([2H])(OCc1ccncc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-6-15(7-11-19)13-21-12-14-4-8-18-9-5-14/h4-5,8-9,15H,6-7,10-13H2,1-3H3/i13D2
InChIKeyIOEKBANZXNUHTH-KLTYLHELSA-N
XLogP3.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate (CID 170943001) is tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate is [2H]C([2H])(OCc1ccncc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is IOEKBANZXNUHTH-KLTYLHELSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-6-15(7-11-19)13-21-12-14-4-8-18-9-5-14/h4-5,8-9,15H,6-7,10-13H2,1-3H3/i13D2.
What are the key properties of tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170943001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).