[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate

C17H22ClNO3 — CID 2504122

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCCC1
InChIInChI=1S/C17H22ClNO3/c18-14-8-6-7-13(11-14)17(21)22-12-16(20)19-15-9-4-2-1-3-5-10-15/h6-8,11,15H,1-5,9-10,12H2,(H,19,20)
InChIKeyXFZKHCJXJPASHV-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.73
Rot. Bonds4

About [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate

[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate (PubChem CID 2504122) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate
PubChem CID2504122
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCCC1
InChIInChI=1S/C17H22ClNO3/c18-14-8-6-7-13(11-14)17(21)22-12-16(20)19-15-9-4-2-1-3-5-10-15/h6-8,11,15H,1-5,9-10,12H2,(H,19,20)
InChIKeyXFZKHCJXJPASHV-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate (CID 2504122) is [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is XFZKHCJXJPASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c18-14-8-6-7-13(11-14)17(21)22-12-16(20)19-15-9-4-2-1-3-5-10-15/h6-8,11,15H,1-5,9-10,12H2,(H,19,20).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 323.82 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 2504122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).