tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H26N2O4 — CID 171970405

IUPACtert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-19(24)22-16-9-15(10-17(22)12-25-11-16)13-5-7-14(8-6-13)18(23)21-4/h5-9,16-17H,10-12H2,1-4H3,(H,21,23)
InChIKeyKDCNEOHDXVYDIO-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970405) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970405
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-19(24)22-16-9-15(10-17(22)12-25-11-16)13-5-7-14(8-6-13)18(23)21-4/h5-9,16-17H,10-12H2,1-4H3,(H,21,23)
InChIKeyKDCNEOHDXVYDIO-UHFFFAOYSA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970405) is tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is KDCNEOHDXVYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)26-19(24)22-16-9-15(10-17(22)12-25-11-16)13-5-7-14(8-6-13)18(23)21-4/h5-9,16-17H,10-12H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).