ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate

C14H21NO4 — CID 15578573

IUPACethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1ccccc1
InChIInChI=1S/C14H21NO4/c1-2-18-14(17)8-9-15-10-12(16)11-19-13-6-4-3-5-7-13/h3-7,12,15-16H,2,8-11H2,1H3
InChIKeyBGDSCKIMCCCOPQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.97
Rot. Bonds9

About ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate

ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate (PubChem CID 15578573) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
PubChem CID15578573
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1ccccc1
InChIInChI=1S/C14H21NO4/c1-2-18-14(17)8-9-15-10-12(16)11-19-13-6-4-3-5-7-13/h3-7,12,15-16H,2,8-11H2,1H3
InChIKeyBGDSCKIMCCCOPQ-UHFFFAOYSA-N
XLogP0.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate (CID 15578573) is ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate is CCOC(=O)CCNCC(O)COc1ccccc1.
What is the InChIKey of ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate?
The InChIKey is BGDSCKIMCCCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-18-14(17)8-9-15-10-12(16)11-19-13-6-4-3-5-7-13/h3-7,12,15-16H,2,8-11H2,1H3.
What are the key properties of ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate?
ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate has a molecular weight of 267.32 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate is sourced from PubChem (CID 15578573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).