tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C20H36N4O3 — CID 156648799

IUPACtert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(=O)N1CCN(CCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H36N4O3/c1-15(25)23-10-7-22(8-11-23)9-12-24-17-5-6-18(24)14-16(13-17)21-19(26)27-20(2,3)4/h16-18H,5-14H2,1-4H3,(H,21,26)
InChIKeyCRZPVDBLCYXHFH-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.67
Rot. Bonds4

About tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 156648799) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID156648799
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Nametert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(=O)N1CCN(CCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C20H36N4O3/c1-15(25)23-10-7-22(8-11-23)9-12-24-17-5-6-18(24)14-16(13-17)21-19(26)27-20(2,3)4/h16-18H,5-14H2,1-4H3,(H,21,26)
InChIKeyCRZPVDBLCYXHFH-UHFFFAOYSA-N
XLogP1.67
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 156648799) is tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(=O)N1CCN(CCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is CRZPVDBLCYXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-15(25)23-10-7-22(8-11-23)9-12-24-17-5-6-18(24)14-16(13-17)21-19(26)27-20(2,3)4/h16-18H,5-14H2,1-4H3,(H,21,26).
What are the key properties of tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 380.53 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 156648799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).