methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate

C12H15NO5 — CID 171895716

IUPACmethyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H15NO5/c1-18-10(15)6-9(14)11(16)7-3-2-4-8(5-7)12(13)17/h2-5,9,11,14,16H,6H2,1H3,(H2,13,17)
InChIKeyWRWYTFKMXWDGRO-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.26
Rot. Bonds5

About methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate

methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895716) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895716
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H15NO5/c1-18-10(15)6-9(14)11(16)7-3-2-4-8(5-7)12(13)17/h2-5,9,11,14,16H,6H2,1H3,(H2,13,17)
InChIKeyWRWYTFKMXWDGRO-UHFFFAOYSA-N
XLogP-0.26
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate (CID 171895716) is methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cccc(C(N)=O)c1.
What is the InChIKey of methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is WRWYTFKMXWDGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-10(15)6-9(14)11(16)7-3-2-4-8(5-7)12(13)17/h2-5,9,11,14,16H,6H2,1H3,(H2,13,17).
What are the key properties of methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 253.25 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).