methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate

C14H19NO5 — CID 14438473

IUPACmethyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1cccc(O)c1
InChIInChI=1S/C14H19NO5/c1-19-13(17)6-8-15(9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,16H,6-9H2,1-2H3
InChIKeyBQLMYMASNWZEAU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.32
Rot. Bonds7

About methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate

methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate (PubChem CID 14438473) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate
PubChem CID14438473
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1cccc(O)c1
InChIInChI=1S/C14H19NO5/c1-19-13(17)6-8-15(9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,16H,6-9H2,1-2H3
InChIKeyBQLMYMASNWZEAU-UHFFFAOYSA-N
XLogP1.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate (CID 14438473) is methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate is COC(=O)CCN(CCC(=O)OC)c1cccc(O)c1.
What is the InChIKey of methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate?
The InChIKey is BQLMYMASNWZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-19-13(17)6-8-15(9-7-14(18)20-2)11-4-3-5-12(16)10-11/h3-5,10,16H,6-9H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate?
methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate has a molecular weight of 281.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate is sourced from PubChem (CID 14438473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).