ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate

C14H23NO3 — CID 134861441

IUPACethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCCNC1CCC2(C(=O)OCC)CCC1C2=O
InChIInChI=1S/C14H23NO3/c1-3-9-15-11-6-8-14(13(17)18-4-2)7-5-10(11)12(14)16/h10-11,15H,3-9H2,1-2H3
InChIKeyMEDGJXZWHAVKSD-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.68
Rot. Bonds5

About ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate

ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 134861441) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate
PubChem CID134861441
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCCNC1CCC2(C(=O)OCC)CCC1C2=O
InChIInChI=1S/C14H23NO3/c1-3-9-15-11-6-8-14(13(17)18-4-2)7-5-10(11)12(14)16/h10-11,15H,3-9H2,1-2H3
InChIKeyMEDGJXZWHAVKSD-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate (CID 134861441) is ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate is CCCNC1CCC2(C(=O)OCC)CCC1C2=O.
What is the InChIKey of ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is MEDGJXZWHAVKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-9-15-11-6-8-14(13(17)18-4-2)7-5-10(11)12(14)16/h10-11,15H,3-9H2,1-2H3.
What are the key properties of ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate?
ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-4-(propylamino)bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 134861441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).