methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate

C11H12FNO5 — CID 143622592

IUPACmethyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1O)NC(=O)F
InChIInChI=1S/C11H12FNO5/c1-18-10(16)8(13-11(12)17)4-6-2-3-7(14)5-9(6)15/h2-3,5,8,14-15H,4H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyWCYDEFLTBXXHJB-QMMMGPOBSA-N
MW257.22 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate

methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate (PubChem CID 143622592) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
PubChem CID143622592
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Namemethyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1O)NC(=O)F
InChIInChI=1S/C11H12FNO5/c1-18-10(16)8(13-11(12)17)4-6-2-3-7(14)5-9(6)15/h2-3,5,8,14-15H,4H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyWCYDEFLTBXXHJB-QMMMGPOBSA-N
XLogP0.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate
CID 134580652
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57182891

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate (CID 143622592) is methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1O)NC(=O)F.
What is the InChIKey of methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate?
The InChIKey is WCYDEFLTBXXHJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-18-10(16)8(13-11(12)17)4-6-2-3-7(14)5-9(6)15/h2-3,5,8,14-15H,4H2,1H3,(H,13,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate has a molecular weight of 257.22 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 143622592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).