(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate

C29H33NO2 — CID 159795162

IUPAC(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate
SMILESCC(C)(C)c1ccc2c(c1)C(COC(=O)Cc1ccccn1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C29H33NO2/c1-28(2,3)19-10-12-22-23-13-11-20(29(4,5)6)16-25(23)26(24(22)15-19)18-32-27(31)17-21-9-7-8-14-30-21/h7-16,26H,17-18H2,1-6H3
InChIKeyHUCHYYRKDSKVLA-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.57
Rot. Bonds4

About (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate

(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate (PubChem CID 159795162) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate
PubChem CID159795162
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate
SMILESCC(C)(C)c1ccc2c(c1)C(COC(=O)Cc1ccccn1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C29H33NO2/c1-28(2,3)19-10-12-22-23-13-11-20(29(4,5)6)16-25(23)26(24(22)15-19)18-32-27(31)17-21-9-7-8-14-30-21/h7-16,26H,17-18H2,1-6H3
InChIKeyHUCHYYRKDSKVLA-UHFFFAOYSA-N
XLogP6.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate?
The IUPAC name of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate (CID 159795162) is (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate.
What is the SMILES notation for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate?
The canonical SMILES for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate is CC(C)(C)c1ccc2c(c1)C(COC(=O)Cc1ccccn1)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate?
The InChIKey is HUCHYYRKDSKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-28(2,3)19-10-12-22-23-13-11-20(29(4,5)6)16-25(23)26(24(22)15-19)18-32-27(31)17-21-9-7-8-14-30-21/h7-16,26H,17-18H2,1-6H3.
What are the key properties of (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate?
(2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate has a molecular weight of 427.59 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-ditert-butyl-9H-fluoren-9-yl)methyl 2-pyridin-2-ylacetate is sourced from PubChem (CID 159795162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).