tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C20H34N2O3 — CID 102555477

IUPACtert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34N2O3/c1-12(2)17(21-19(24)25-20(3,4)5)18(23)22-11-15-7-13-6-14(8-15)10-16(22)9-13/h12-17H,6-11H2,1-5H3,(H,21,24)
InChIKeyCEIQVYRKEDMICI-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 102555477) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID102555477
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34N2O3/c1-12(2)17(21-19(24)25-20(3,4)5)18(23)22-11-15-7-13-6-14(8-15)10-16(22)9-13/h12-17H,6-11H2,1-5H3,(H,21,24)
InChIKeyCEIQVYRKEDMICI-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 102555477) is tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CEIQVYRKEDMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-12(2)17(21-19(24)25-20(3,4)5)18(23)22-11-15-7-13-6-14(8-15)10-16(22)9-13/h12-17H,6-11H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 350.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102555477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).