methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate

C13H18FNO4 — CID 54935588

IUPACmethyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)CCNCC(O)COc1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-18-13(17)6-7-15-8-10(16)9-19-12-5-3-2-4-11(12)14/h2-5,10,15-16H,6-9H2,1H3
InChIKeyOPJHRXCSOWKASG-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.72
Rot. Bonds8

About methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate

methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate (PubChem CID 54935588) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
PubChem CID54935588
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)CCNCC(O)COc1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-18-13(17)6-7-15-8-10(16)9-19-12-5-3-2-4-11(12)14/h2-5,10,15-16H,6-9H2,1H3
InChIKeyOPJHRXCSOWKASG-UHFFFAOYSA-N
XLogP0.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.72
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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Related Compounds

methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904476
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 54937821
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64910592
1-(2-fluorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635222
6-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851621
1-(2,3-dimethylbutylamino)-3-(2-fluorophenoxy)propan-2-ol
CID 64569714
2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
CID 54585701
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910141
1-(2-bromoprop-2-enylamino)-3-(2-fluorophenoxy)propan-2-ol
CID 113465059
1-(2,2-dimethylbutylamino)-3-(2-fluorophenoxy)propan-2-ol
CID 103461242
methyl 3-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]propanoate
CID 60925192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate (CID 54935588) is methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate is COC(=O)CCNCC(O)COc1ccccc1F.
What is the InChIKey of methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate?
The InChIKey is OPJHRXCSOWKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-18-13(17)6-7-15-8-10(16)9-19-12-5-3-2-4-11(12)14/h2-5,10,15-16H,6-9H2,1H3.
What are the key properties of methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate?
methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate has a molecular weight of 271.29 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate is sourced from PubChem (CID 54935588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).