2-phenoxyethyl 3-amino-2-methoxypropanoate

C12H17NO4 — CID 114144555

IUPAC2-phenoxyethyl 3-amino-2-methoxypropanoate
SMILESCOC(CN)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H17NO4/c1-15-11(9-13)12(14)17-8-7-16-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3
InChIKeyNEERPYXCAYKCJC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.58
Rot. Bonds7

About 2-phenoxyethyl 3-amino-2-methoxypropanoate

2-phenoxyethyl 3-amino-2-methoxypropanoate (PubChem CID 114144555) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-phenoxyethyl 3-amino-2-methoxypropanoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-amino-2-methoxypropanoate
PubChem CID114144555
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-phenoxyethyl 3-amino-2-methoxypropanoate
SMILESCOC(CN)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H17NO4/c1-15-11(9-13)12(14)17-8-7-16-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3
InChIKeyNEERPYXCAYKCJC-UHFFFAOYSA-N
XLogP0.58
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
CID 15578573
Ethyl 2-phenoxypropanoate
CID 4496358
N-{2-[2-(2-fluorophenoxy)ethoxy]ethyl}-2-propanamine oxalate
CID 2869880
[2-(2-Isopropoxyphenoxy)ethyl]methylamine oxalate
CID 2949312
Oxalic acid;1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 12226579
oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol
CID 90675134
3-[(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-propionic acid ethyl ester
CID 2850911
Ethyl 2-[(2-hydroxy-3-phenoxypropyl)amino]acetate
CID 15578555
2-(Dimethylamino)ethyl (4-methoxyphenoxy)acetate--hydrogen chloride (1/1)
CID 2930505
Methyl 2-phenoxypropanoate
CID 348838
(p-Methoxyphenoxy)acetic acid 2-(dimethylamino)ethyl ester hydrochloride
CID 36902
Propionic acid, 2-phenoxy-, sodium salt
CID 23695980

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-amino-2-methoxypropanoate?
The IUPAC name of 2-phenoxyethyl 3-amino-2-methoxypropanoate (CID 114144555) is 2-phenoxyethyl 3-amino-2-methoxypropanoate.
What is the SMILES notation for 2-phenoxyethyl 3-amino-2-methoxypropanoate?
The canonical SMILES for 2-phenoxyethyl 3-amino-2-methoxypropanoate is COC(CN)C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 3-amino-2-methoxypropanoate?
The InChIKey is NEERPYXCAYKCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-11(9-13)12(14)17-8-7-16-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3.
What are the key properties of 2-phenoxyethyl 3-amino-2-methoxypropanoate?
2-phenoxyethyl 3-amino-2-methoxypropanoate has a molecular weight of 239.27 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-amino-2-methoxypropanoate is sourced from PubChem (CID 114144555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).