tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate

C20H25NO3 — CID 11723972

IUPACtert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC2CCC(=O)C2C#N)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)16-9-7-14(8-10-16)5-4-6-15-11-12-18(22)17(15)13-21/h7-10,15,17H,4-6,11-12H2,1-3H3
InChIKeyZLYFEYYIJLNDEF-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate

tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate (PubChem CID 11723972) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate
PubChem CID11723972
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC2CCC(=O)C2C#N)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)16-9-7-14(8-10-16)5-4-6-15-11-12-18(22)17(15)13-21/h7-10,15,17H,4-6,11-12H2,1-3H3
InChIKeyZLYFEYYIJLNDEF-UHFFFAOYSA-N
XLogP4.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-cyano-3-oxocyclopentyl)ethoxy]benzoate
CID 10424937
tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate
CID 19435026
tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate
CID 135433991
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate?
The IUPAC name of tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate (CID 11723972) is tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCCC2CCC(=O)C2C#N)cc1.
What is the InChIKey of tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate?
The InChIKey is ZLYFEYYIJLNDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)16-9-7-14(8-10-16)5-4-6-15-11-12-18(22)17(15)13-21/h7-10,15,17H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate?
tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate has a molecular weight of 327.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate is sourced from PubChem (CID 11723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).