benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H33NO4 — CID 171949708

IUPACbenzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCc1cc(C)cc(CC)c1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO4/c1-4-20-11-18(3)12-21(5-2)25(20)26(29)22-13-23-16-31-17-24(14-22)28(23)27(30)32-15-19-9-7-6-8-10-19/h6-12,22-24H,4-5,13-17H2,1-3H3
InChIKeyJPUPCABOTMGVDP-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.12
Rot. Bonds6

About benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949708) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949708
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namebenzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCc1cc(C)cc(CC)c1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO4/c1-4-20-11-18(3)12-21(5-2)25(20)26(29)22-13-23-16-31-17-24(14-22)28(23)27(30)32-15-19-9-7-6-8-10-19/h6-12,22-24H,4-5,13-17H2,1-3H3
InChIKeyJPUPCABOTMGVDP-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(3-fluoro-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944847
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946482

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949708) is benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCc1cc(C)cc(CC)c1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JPUPCABOTMGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-20-11-18(3)12-21(5-2)25(20)26(29)22-13-23-16-31-17-24(14-22)28(23)27(30)32-15-19-9-7-6-8-10-19/h6-12,22-24H,4-5,13-17H2,1-3H3.
What are the key properties of benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).