[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate

C16H21NO4 — CID 4121931

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-5-6-14(12(2)8-11)16(19)21-10-15(18)17-9-13-4-3-7-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyIAYFUEUXPSLOON-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate (PubChem CID 4121931) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
PubChem CID4121931
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C16H21NO4/c1-11-5-6-14(12(2)8-11)16(19)21-10-15(18)17-9-13-4-3-7-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyIAYFUEUXPSLOON-UHFFFAOYSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 2,4-dimethylbenzoate
CID 2347986
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-methylbenzoyl)benzoate
CID 2387359
[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2431635
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4550282
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
Acetic acid cyclohexylcarbamoyl-p-tolyl-methyl ester
CID 651616
[2-(Cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631835
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylbenzoyl)benzoate
CID 4017767
Methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
CID 4605583

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate (CID 4121931) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(C)c1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate?
The InChIKey is IAYFUEUXPSLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-6-14(12(2)8-11)16(19)21-10-15(18)17-9-13-4-3-7-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 4121931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).