ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C9H15NO3 — CID 66370918

IUPACethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H15NO3/c1-2-12-9(11)10-5-7-3-4-8(6-10)13-7/h7-8H,2-6H2,1H3
InChIKeyDWEKAQXGBNTNBA-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.01
Rot. Bonds1

About ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 66370918) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID66370918
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H15NO3/c1-2-12-9(11)10-5-7-3-4-8(6-10)13-7/h7-8H,2-6H2,1H3
InChIKeyDWEKAQXGBNTNBA-UHFFFAOYSA-N
XLogP1.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370922
Wabneichbrbocm-uhfffaoysa-
CID 11265004
Ethyl 7-oxa-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 10877578
1-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 21544569
1-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 21544575
8-Oxa-3-azabicyclo[3.2.1]octane-3-carbaldehyde
CID 21925217
ethyl N-ethyl-N-(oxolan-2-ylmethyl)carbamate
CID 62045383
2-Methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66370736
2,2-Dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66370919
Tert-butyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370921
3-Ethyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66615302
(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 68914815

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 66370918) is ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DWEKAQXGBNTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-12-9(11)10-5-7-3-4-8(6-10)13-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 66370918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).