tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C15H23NO4 — CID 121307888

IUPACtert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)CC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-10(17)5-11-6-12-8-19-9-13(7-11)16(12)14(18)20-15(2,3)4/h6,12-13H,5,7-9H2,1-4H3
InChIKeyHBKYJEGSDPRQEG-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 121307888) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID121307888
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)CC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-10(17)5-11-6-12-8-19-9-13(7-11)16(12)14(18)20-15(2,3)4/h6,12-13H,5,7-9H2,1-4H3
InChIKeyHBKYJEGSDPRQEG-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (3Z)-3-propylidenepiperidine-1,2-dicarboxylate
CID 69361475
1-O-tert-butyl 2-O-methyl 3-propylidenepiperidine-1,2-dicarboxylate
CID 69361478
Tert-butyl 7-(2-ethoxy-2-oxo-ethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 117697563
Tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951439
Tert-butyl 7-(3-methoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951488
Tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967369
Tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968502
Tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969469
Tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969486
Tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970852
Tert-butyl 7-octyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971881
Tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 121307888) is tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)CC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is HBKYJEGSDPRQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(17)5-11-6-12-8-19-9-13(7-11)16(12)14(18)20-15(2,3)4/h6,12-13H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-oxopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 121307888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).