9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H28N2O3 — CID 171946261

IUPAC9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C#N)c1
InChIInChI=1S/C31H28N2O3/c1-19-10-13-24(21(14-19)17-32)30(34)20-15-22-11-12-23(16-20)33(22)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-10,13-14,20,22-23,29H,11-12,15-16,18H2,1H3
InChIKeyXSOSTCUVNMPUDD-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.24
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171946261) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171946261
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C#N)c1
InChIInChI=1S/C31H28N2O3/c1-19-10-13-24(21(14-19)17-32)30(34)20-15-22-11-12-23(16-20)33(22)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-10,13-14,20,22-23,29H,11-12,15-16,18H2,1H3
InChIKeyXSOSTCUVNMPUDD-UHFFFAOYSA-N
XLogP6.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171946261) is 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(C#N)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XSOSTCUVNMPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-19-10-13-24(21(14-19)17-32)30(34)20-15-22-11-12-23(16-20)33(22)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-10,13-14,20,22-23,29H,11-12,15-16,18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171946261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).