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

C16H20ClNO3 — CID 2121282

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCC1
InChIInChI=1S/C16H20ClNO3/c17-13-7-5-6-12(10-13)16(20)21-11-15(19)18-14-8-3-1-2-4-9-14/h5-7,10,14H,1-4,8-9,11H2,(H,18,19)
InChIKeyZUORORGNQFTDQQ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.34
Rot. Bonds4

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

[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate (PubChem CID 2121282) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
PubChem CID2121282
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCC1
InChIInChI=1S/C16H20ClNO3/c17-13-7-5-6-12(10-13)16(20)21-11-15(19)18-14-8-3-1-2-4-9-14/h5-7,10,14H,1-4,8-9,11H2,(H,18,19)
InChIKeyZUORORGNQFTDQQ-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2626300
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
[2-(cyclooctylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489093
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
bis[2-(cyclohexylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 2999823
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate (CID 2121282) is [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is ZUORORGNQFTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-13-7-5-6-12(10-13)16(20)21-11-15(19)18-14-8-3-1-2-4-9-14/h5-7,10,14H,1-4,8-9,11H2,(H,18,19).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 309.79 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 2121282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).