tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate

C13H22N2O3 — CID 101392924

IUPACtert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
SMILESCOC1(CC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-12(2,3)18-11(16)15-9-6-13(17-4,5-8-14)7-10-15/h5-7,9-10H2,1-4H3
InChIKeyBSJLKHAOYJAVPH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate (PubChem CID 101392924) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
PubChem CID101392924
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
SMILESCOC1(CC#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-12(2,3)18-11(16)15-9-6-13(17-4,5-8-14)7-10-15/h5-7,9-10H2,1-4H3
InChIKeyBSJLKHAOYJAVPH-UHFFFAOYSA-N
XLogP2.32
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-[2-(cyanomethylamino)-2-oxoethoxy]-4-ethylpiperidine-1-carboxylate
CID 103916019
tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 4-[[(4-aminocyclohexyl)amino]methyl]-4-methoxypiperidine-1-carboxylate
CID 114284292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate (CID 101392924) is tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate is COC1(CC#N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate?
The InChIKey is BSJLKHAOYJAVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-12(2,3)18-11(16)15-9-6-13(17-4,5-8-14)7-10-15/h5-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 101392924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).