9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C33H35NO3 — CID 171965438

IUPAC9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO3/c1-4-22-14-21(3)15-23(5-2)32(22)24-16-25-18-36-19-26(17-24)34(25)33(35)37-20-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31/h6-16,25-26,31H,4-5,17-20H2,1-3H3
InChIKeyVRXWTABTFODJBK-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.93
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965438) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965438
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35NO3/c1-4-22-14-21(3)15-23(5-2)32(22)24-16-25-18-36-19-26(17-24)34(25)33(35)37-20-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31/h6-16,25-26,31H,4-5,17-20H2,1-3H3
InChIKeyVRXWTABTFODJBK-UHFFFAOYSA-N
XLogP6.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286
9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966340
9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966895
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966986
9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966549
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
9H-fluoren-9-ylmethyl 7-[3-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966510
9H-fluoren-9-ylmethyl 7-(2-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966874
9H-fluoren-9-ylmethyl 7-(2-chloro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966879
9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965821
9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965356
9H-fluoren-9-ylmethyl 7-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965438) is 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VRXWTABTFODJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-4-22-14-21(3)15-23(5-2)32(22)24-16-25-18-36-19-26(17-24)34(25)33(35)37-20-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31/h6-16,25-26,31H,4-5,17-20H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).