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

C18H31NO5 — CID 171971883

IUPACtert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCCOCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-18(2,3)24-17(20)19-15-10-14(11-16(19)13-23-12-15)6-5-7-22-9-8-21-4/h10,15-16H,5-9,11-13H2,1-4H3
InChIKeyLGMURYSBBQOKDC-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.76
Rot. Bonds7

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

tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171971883) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171971883
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCCOCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-18(2,3)24-17(20)19-15-10-14(11-16(19)13-23-12-15)6-5-7-22-9-8-21-4/h10,15-16H,5-9,11-13H2,1-4H3
InChIKeyLGMURYSBBQOKDC-UHFFFAOYSA-N
XLogP2.76
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171971883) is tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COCCOCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is LGMURYSBBQOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-18(2,3)24-17(20)19-15-10-14(11-16(19)13-23-12-15)6-5-7-22-9-8-21-4/h10,15-16H,5-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171971883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).