9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C29H26ClNO2 — CID 171966795

IUPAC9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl
InChIInChI=1S/C29H26ClNO2/c1-18-14-19(10-13-28(18)30)20-15-21-11-12-22(16-20)31(21)29(32)33-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-10,13-15,21-22,27H,11-12,16-17H2,1H3
InChIKeyAAQSLYJBXKKIFA-UHFFFAOYSA-N
MW455.99 g/mol
LogP7.22
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966795) has the molecular formula C29H26ClNO2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171966795
Molecular FormulaC29H26ClNO2
Molecular Weight455.99 g/mol
Exact Mass455.17
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl
InChIInChI=1S/C29H26ClNO2/c1-18-14-19(10-13-28(18)30)20-15-21-11-12-22(16-20)31(21)29(32)33-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-10,13-15,21-22,27H,11-12,16-17H2,1H3
InChIKeyAAQSLYJBXKKIFA-UHFFFAOYSA-N
XLogP7.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785
9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965604
9H-fluoren-9-ylmethyl 3-(3-fluoro-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966789
9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966646
9H-fluoren-9-ylmethyl 3-(3-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966092
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423
9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966850
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965901
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966654
9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965709
9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965610

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966795) is 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1cc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AAQSLYJBXKKIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO2/c1-18-14-19(10-13-28(18)30)20-15-21-11-12-22(16-20)31(21)29(32)33-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-10,13-15,21-22,27H,11-12,16-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 455.99 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).