ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate

C8H16FNO4 — CID 170060341

IUPACethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate
SMILESCCOC(=O)CC(N)C(O)(CF)OC
InChIInChI=1S/C8H16FNO4/c1-3-14-7(11)4-6(10)8(12,5-9)13-2/h6,12H,3-5,10H2,1-2H3
InChIKeyMVWQBHDDSZNVQE-UHFFFAOYSA-N
MW209.22 g/mol
LogP-0.43
Rot. Bonds6

About ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate

ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate (PubChem CID 170060341) has the molecular formula C8H16FNO4 and a molecular weight of 209.22 g/mol. Its IUPAC name is ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate.

Molecular Properties

Compound Nameethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate
PubChem CID170060341
Molecular FormulaC8H16FNO4
Molecular Weight209.22 g/mol
Exact Mass209.11
IUPAC Nameethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate
SMILESCCOC(=O)CC(N)C(O)(CF)OC
InChIInChI=1S/C8H16FNO4/c1-3-14-7(11)4-6(10)8(12,5-9)13-2/h6,12H,3-5,10H2,1-2H3
InChIKeyMVWQBHDDSZNVQE-UHFFFAOYSA-N
XLogP-0.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate
CID 170059617
ethyl (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
CID 119097783
CID 119097783
ethyl 2-fluoroacetate;propanoic acid
CID 175746164
ethyl 4-amino-5-fluoropentanoate
CID 13477556
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 4-amino-5-fluoropentanoate;hydrochloride
CID 105452534
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate?
The IUPAC name of ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate (CID 170060341) is ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate.
What is the SMILES notation for ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate?
The canonical SMILES for ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate is CCOC(=O)CC(N)C(O)(CF)OC.
What is the InChIKey of ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate?
The InChIKey is MVWQBHDDSZNVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO4/c1-3-14-7(11)4-6(10)8(12,5-9)13-2/h6,12H,3-5,10H2,1-2H3.
What are the key properties of ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate?
ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate has a molecular weight of 209.22 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate is sourced from PubChem (CID 170060341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).