tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate

C17H27NO3 — CID 166483098

IUPACtert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate
SMILESCC1CCC(C(=O)CC#N)CCC1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-12-5-6-13(15(19)9-10-18)7-8-14(12)11-16(20)21-17(2,3)4/h12-14H,5-9,11H2,1-4H3
InChIKeyCZBRWIACZCUVEK-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate

tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate (PubChem CID 166483098) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate
PubChem CID166483098
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate
SMILESCC1CCC(C(=O)CC#N)CCC1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-12-5-6-13(15(19)9-10-18)7-8-14(12)11-16(20)21-17(2,3)4/h12-14H,5-9,11H2,1-4H3
InChIKeyCZBRWIACZCUVEK-UHFFFAOYSA-N
XLogP3.64
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate?
The IUPAC name of tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate (CID 166483098) is tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate?
The canonical SMILES for tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate is CC1CCC(C(=O)CC#N)CCC1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate?
The InChIKey is CZBRWIACZCUVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12-5-6-13(15(19)9-10-18)7-8-14(12)11-16(20)21-17(2,3)4/h12-14H,5-9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate?
tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate has a molecular weight of 293.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-cyanoacetyl)-2-methylcycloheptyl]acetate is sourced from PubChem (CID 166483098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).