tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate

C17H31N3O2 — CID 22120303

IUPACtert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate
SMILESCN1C2CCC1CC(N(C(=O)OC(C)(C)C)C1CCNC1)C2
InChIInChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20(14-7-8-18-11-14)15-9-12-5-6-13(10-15)19(12)4/h12-15,18H,5-11H2,1-4H3
InChIKeyPTMWJHQMXSYJTL-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate

tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate (PubChem CID 22120303) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate
PubChem CID22120303
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Nametert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate
SMILESCN1C2CCC1CC(N(C(=O)OC(C)(C)C)C1CCNC1)C2
InChIInChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20(14-7-8-18-11-14)15-9-12-5-6-13(10-15)19(12)4/h12-15,18H,5-11H2,1-4H3
InChIKeyPTMWJHQMXSYJTL-UHFFFAOYSA-N
XLogP2.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate (CID 22120303) is tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate is CN1C2CCC1CC(N(C(=O)OC(C)(C)C)C1CCNC1)C2.
What is the InChIKey of tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate?
The InChIKey is PTMWJHQMXSYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20(14-7-8-18-11-14)15-9-12-5-6-13(10-15)19(12)4/h12-15,18H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate?
tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate has a molecular weight of 309.45 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 22120303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).