[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate

C13H17NO4 — CID 2371049

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)7-14-12(16)8-18-13(17)10-3-5-11(15)6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)
InChIKeyHCGJCTPIDXYVSQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.32
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2371049) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2371049
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)7-14-12(16)8-18-13(17)10-3-5-11(15)6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)
InChIKeyHCGJCTPIDXYVSQ-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(butylamino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645186
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate (CID 2371049) is [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate is CC(C)CNC(=O)COC(=O)c1ccc(O)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is HCGJCTPIDXYVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)7-14-12(16)8-18-13(17)10-3-5-11(15)6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,14,16).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).