tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate

C19H27N3O2 — CID 60602632

IUPACtert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)24-18(23)21-13-17-9-4-5-10-22(17)14-16-8-6-7-15(11-16)12-20/h6-8,11,17H,4-5,9-10,13-14H2,1-3H3,(H,21,23)
InChIKeyHYINKJRDJJSGFA-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate (PubChem CID 60602632) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
PubChem CID60602632
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nametert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)24-18(23)21-13-17-9-4-5-10-22(17)14-16-8-6-7-15(11-16)12-20/h6-8,11,17H,4-5,9-10,13-14H2,1-3H3,(H,21,23)
InChIKeyHYINKJRDJJSGFA-UHFFFAOYSA-N
XLogP3.44
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
tert-butyl N-[[(2R)-1-[(4-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94799225
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[[1-(1,3-thiazol-5-ylmethyl)piperidin-2-yl]methyl]carbamate
CID 71632263
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[[(2R)-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97174574
3-[[(2R)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 95712896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate (CID 60602632) is tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1Cc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is HYINKJRDJJSGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-19(2,3)24-18(23)21-13-17-9-4-5-10-22(17)14-16-8-6-7-15(11-16)12-20/h6-8,11,17H,4-5,9-10,13-14H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 60602632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).