benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C24H27NO4 — CID 171967995

IUPACbenzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)Oc1ccccc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c1-17(2)29-23-11-7-6-10-22(23)19-12-20-15-27-16-21(13-19)25(20)24(26)28-14-18-8-4-3-5-9-18/h3-12,17,20-21H,13-16H2,1-2H3
InChIKeyPZRDOWONCWTIKB-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.67
Rot. Bonds5

About benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967995) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967995
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namebenzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)Oc1ccccc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c1-17(2)29-23-11-7-6-10-22(23)19-12-20-15-27-16-21(13-19)25(20)24(26)28-14-18-8-4-3-5-9-18/h3-12,17,20-21H,13-16H2,1-2H3
InChIKeyPZRDOWONCWTIKB-UHFFFAOYSA-N
XLogP4.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967995) is benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)Oc1ccccc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is PZRDOWONCWTIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17(2)29-23-11-7-6-10-22(23)19-12-20-15-27-16-21(13-19)25(20)24(26)28-14-18-8-4-3-5-9-18/h3-12,17,20-21H,13-16H2,1-2H3.
What are the key properties of benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).