methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate

C12H13NO5 — CID 171895715

IUPACmethyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C12H13NO5/c1-18-11(16)6-10(15)12(17)8-3-2-4-9(5-8)13-7-14/h2-5,10,12,15,17H,6H2,1H3
InChIKeyLHNQXLSUWQHNFK-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.61
Rot. Bonds5

About methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate

methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate (PubChem CID 171895715) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
PubChem CID171895715
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C12H13NO5/c1-18-11(16)6-10(15)12(17)8-3-2-4-9(5-8)13-7-14/h2-5,10,12,15,17H,6H2,1H3
InChIKeyLHNQXLSUWQHNFK-UHFFFAOYSA-N
XLogP0.61
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
CID 170828162
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
methyl (3S)-3-(3-nitrosophenyl)pentanoate
CID 89202564
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate (CID 171895715) is methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate is COC(=O)CC(O)C(O)c1cccc(N=C=O)c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate?
The InChIKey is LHNQXLSUWQHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-11(16)6-10(15)12(17)8-3-2-4-9(5-8)13-7-14/h2-5,10,12,15,17H,6H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate?
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate has a molecular weight of 251.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate is sourced from PubChem (CID 171895715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).