tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

C20H25NO4 — CID 4913122

IUPACtert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOc1cccc(CN2C3C=CC(=O)C2C(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3
InChIKeyXHKRZZKPVOIIPD-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (PubChem CID 4913122) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
PubChem CID4913122
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOc1cccc(CN2C3C=CC(=O)C2C(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3
InChIKeyXHKRZZKPVOIIPD-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The IUPAC name of tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (CID 4913122) is tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.
What is the SMILES notation for tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The canonical SMILES for tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is COc1cccc(CN2C3C=CC(=O)C2C(C(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The InChIKey is XHKRZZKPVOIIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)25-19(23)16-11-14-8-9-17(22)18(16)21(14)12-13-6-5-7-15(10-13)24-4/h5-10,14,16,18H,11-12H2,1-4H3.
What are the key properties of tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is sourced from PubChem (CID 4913122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).