methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate

C17H23NO4 — CID 6459430

IUPACmethyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)13-8-10-15(11-9-13)22-12-16(19)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,19)
InChIKeyJSNCHSNQQHWURQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate

methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate (PubChem CID 6459430) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate
PubChem CID6459430
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)13-8-10-15(11-9-13)22-12-16(19)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,19)
InChIKeyJSNCHSNQQHWURQ-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate (CID 6459430) is methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate?
The InChIKey is JSNCHSNQQHWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-17(20)13-8-10-15(11-9-13)22-12-16(19)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,19).
What are the key properties of methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate?
methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate has a molecular weight of 305.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 6459430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).