difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

C10H11F2NO4 — CID 77228618

IUPACdifluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)OC(F)F
InChIInChI=1S/C10H11F2NO4/c11-10(12)17-9(16)6(13)3-5-1-2-7(14)8(15)4-5/h1-2,4,6,10,14-15H,3,13H2
InChIKeyKBMYRUMKPAIMRY-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.73
Rot. Bonds4

About difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 77228618) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namedifluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID77228618
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Namedifluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)OC(F)F
InChIInChI=1S/C10H11F2NO4/c11-10(12)17-9(16)6(13)3-5-1-2-7(14)8(15)4-5/h1-2,4,6,10,14-15H,3,13H2
InChIKeyKBMYRUMKPAIMRY-UHFFFAOYSA-N
XLogP0.73
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 90715413
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 77228618) is difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is NC(Cc1ccc(O)c(O)c1)C(=O)OC(F)F.
What is the InChIKey of difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is KBMYRUMKPAIMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c11-10(12)17-9(16)6(13)3-5-1-2-7(14)8(15)4-5/h1-2,4,6,10,14-15H,3,13H2.
What are the key properties of difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 247.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 77228618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).