2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate

C19H20FNO6 — CID 67213740

IUPAC2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO6/c1-26-19(25)15(10-12-2-7-16(22)17(23)11-12)21-8-9-27-18(24)13-3-5-14(20)6-4-13/h2-7,11,15,21-23H,8-10H2,1H3/t15-/m0/s1
InChIKeyZCHJROLJBQIPGT-HNNXBMFYSA-N
MW377.37 g/mol
LogP1.77
Rot. Bonds8

About 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate

2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate (PubChem CID 67213740) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
PubChem CID67213740
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO6/c1-26-19(25)15(10-12-2-7-16(22)17(23)11-12)21-8-9-27-18(24)13-3-5-14(20)6-4-13/h2-7,11,15,21-23H,8-10H2,1H3/t15-/m0/s1
InChIKeyZCHJROLJBQIPGT-HNNXBMFYSA-N
XLogP1.77
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
CID 67213671
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67214106
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride
CID 66951641
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66945862
CID 101226418
CID 101226418
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66944875

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate (CID 67213740) is 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NCCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate?
The InChIKey is ZCHJROLJBQIPGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20FNO6/c1-26-19(25)15(10-12-2-7-16(22)17(23)11-12)21-8-9-27-18(24)13-3-5-14(20)6-4-13/h2-7,11,15,21-23H,8-10H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate?
2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate has a molecular weight of 377.37 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate is sourced from PubChem (CID 67213740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).