tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate

C20H34N4O3 — CID 55842925

IUPACtert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCN(C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)27-18(26)22-16-8-12-24(13-9-16)14-17(25)23(4)20(15-21)10-6-5-7-11-20/h16H,5-14H2,1-4H3,(H,22,26)
InChIKeyDONUUZXRMGZZHV-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 55842925) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID55842925
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCN(C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)27-18(26)22-16-8-12-24(13-9-16)14-17(25)23(4)20(15-21)10-6-5-7-11-20/h16H,5-14H2,1-4H3,(H,22,26)
InChIKeyDONUUZXRMGZZHV-UHFFFAOYSA-N
XLogP2.66
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 78962673
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
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ethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidin-1-yl]acetate
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tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
CID 143651489
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate (CID 55842925) is tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate is CN(C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1)C1(C#N)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is DONUUZXRMGZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-19(2,3)27-18(26)22-16-8-12-24(13-9-16)14-17(25)23(4)20(15-21)10-6-5-7-11-20/h16H,5-14H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55842925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).