tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate

C12H19NO3 — CID 138466841

IUPACtert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CC1=O)C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-12-5-4-8(7-12)6-9(12)14/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyDQVCKOBFIQDJHQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate

tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate (PubChem CID 138466841) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate
PubChem CID138466841
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CC1=O)C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-12-5-4-8(7-12)6-9(12)14/h8H,4-7H2,1-3H3,(H,13,15)
InChIKeyDQVCKOBFIQDJHQ-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate?
The IUPAC name of tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate (CID 138466841) is tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate is CC(C)(C)OC(=O)NC12CCC(CC1=O)C2.
What is the InChIKey of tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate?
The InChIKey is DQVCKOBFIQDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-12-5-4-8(7-12)6-9(12)14/h8H,4-7H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate?
tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-1-bicyclo[2.2.1]heptanyl)carbamate is sourced from PubChem (CID 138466841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).