methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate

C16H23NO6 — CID 13040915

IUPACmethyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO6/c1-3-22-15(19)8-9-17-10-12(18)11-23-14-7-5-4-6-13(14)16(20)21-2/h4-7,12,17-18H,3,8-11H2,1-2H3
InChIKeyPFPVTLDKMFUMEO-UHFFFAOYSA-N
MW325.36 g/mol
LogP0.76
Rot. Bonds10

About methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate

methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate (PubChem CID 13040915) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
PubChem CID13040915
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO6/c1-3-22-15(19)8-9-17-10-12(18)11-23-14-7-5-4-6-13(14)16(20)21-2/h4-7,12,17-18H,3,8-11H2,1-2H3
InChIKeyPFPVTLDKMFUMEO-UHFFFAOYSA-N
XLogP0.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate (CID 13040915) is methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate is CCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate?
The InChIKey is PFPVTLDKMFUMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-3-22-15(19)8-9-17-10-12(18)11-23-14-7-5-4-6-13(14)16(20)21-2/h4-7,12,17-18H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate?
methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate has a molecular weight of 325.36 g/mol, XLogP of 0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 13040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).