tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate

C17H33N3O3 — CID 107257160

IUPACtert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNC1CN2CCC1CC2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-13(21)11-20(16(22)23-17(2,3)4)10-7-18-15-12-19-8-5-14(15)6-9-19/h13-15,18,21H,5-12H2,1-4H3
InChIKeyPCCPCFXHMYKJRV-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate

tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate (PubChem CID 107257160) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
PubChem CID107257160
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNC1CN2CCC1CC2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-13(21)11-20(16(22)23-17(2,3)4)10-7-18-15-12-19-8-5-14(15)6-9-19/h13-15,18,21H,5-12H2,1-4H3
InChIKeyPCCPCFXHMYKJRV-UHFFFAOYSA-N
XLogP1.29
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-hydroxypropyl)-N-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]carbamate
CID 107257034
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257285
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxetan-3-ylamino)ethyl]carbamate
CID 107257085
tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 28596292
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257212
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257185
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol
CID 114492721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate (CID 107257160) is tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate is CC(O)CN(CCNC1CN2CCC1CC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate?
The InChIKey is PCCPCFXHMYKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-13(21)11-20(16(22)23-17(2,3)4)10-7-18-15-12-19-8-5-14(15)6-9-19/h13-15,18,21H,5-12H2,1-4H3.
What are the key properties of tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate?
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate has a molecular weight of 327.47 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate is sourced from PubChem (CID 107257160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).