tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C18H31NO4 — CID 171973101

IUPACtert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(20)19-15-6-5-7-16(19)13-14(12-15)8-9-22-11-10-21-4/h12,15-16H,5-11,13H2,1-4H3
InChIKeyRVWHNMWOAKTSPB-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973101) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973101
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(20)19-15-6-5-7-16(19)13-14(12-15)8-9-22-11-10-21-4/h12,15-16H,5-11,13H2,1-4H3
InChIKeyRVWHNMWOAKTSPB-UHFFFAOYSA-N
XLogP3.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973129
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970559
tert-butyl 3-non-8-enyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970859
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973101) is tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is RVWHNMWOAKTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-18(2,3)23-17(20)19-15-6-5-7-16(19)13-14(12-15)8-9-22-11-10-21-4/h12,15-16H,5-11,13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).