[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate

C16H22N2O4 — CID 2999801

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H22N2O4/c1-18(2)13-6-3-5-12(9-13)16(20)22-11-15(19)17-10-14-7-4-8-21-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,17,19)
InChIKeyBHSQKEGZDGJORQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.20
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate (PubChem CID 2999801) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate
PubChem CID2999801
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H22N2O4/c1-18(2)13-6-3-5-12(9-13)16(20)22-11-15(19)17-10-14-7-4-8-21-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,17,19)
InChIKeyBHSQKEGZDGJORQ-UHFFFAOYSA-N
XLogP1.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate (CID 2999801) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)NCC2CCCO2)c1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate?
The InChIKey is BHSQKEGZDGJORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18(2)13-6-3-5-12(9-13)16(20)22-11-15(19)17-10-14-7-4-8-21-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,17,19).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2999801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).