(3-carbamoyl-2-hydroxyphenyl) butanoate

C11H13NO4 — CID 175058600

IUPAC(3-carbamoyl-2-hydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1cccc(C(N)=O)c1O
InChIInChI=1S/C11H13NO4/c1-2-4-9(13)16-8-6-3-5-7(10(8)14)11(12)15/h3,5-6,14H,2,4H2,1H3,(H2,12,15)
InChIKeyZZNHXSHAEITEGE-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.20
Rot. Bonds4

About (3-carbamoyl-2-hydroxyphenyl) butanoate

(3-carbamoyl-2-hydroxyphenyl) butanoate (PubChem CID 175058600) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3-carbamoyl-2-hydroxyphenyl) butanoate.

Molecular Properties

Compound Name(3-carbamoyl-2-hydroxyphenyl) butanoate
PubChem CID175058600
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3-carbamoyl-2-hydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1cccc(C(N)=O)c1O
InChIInChI=1S/C11H13NO4/c1-2-4-9(13)16-8-6-3-5-7(10(8)14)11(12)15/h3,5-6,14H,2,4H2,1H3,(H2,12,15)
InChIKeyZZNHXSHAEITEGE-UHFFFAOYSA-N
XLogP1.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
butanoyl 2-hydroxy-3-methoxybenzoate
CID 174943423
methyl 2-butanoyloxybenzoate
CID 836876
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2,6-dihydroxyphenyl) butanoate
CID 91363565
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
phenyl 2-butanoyloxybenzoate
CID 174960462
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-hydroxyphenyl) butanoate?
The IUPAC name of (3-carbamoyl-2-hydroxyphenyl) butanoate (CID 175058600) is (3-carbamoyl-2-hydroxyphenyl) butanoate.
What is the SMILES notation for (3-carbamoyl-2-hydroxyphenyl) butanoate?
The canonical SMILES for (3-carbamoyl-2-hydroxyphenyl) butanoate is CCCC(=O)Oc1cccc(C(N)=O)c1O.
What is the InChIKey of (3-carbamoyl-2-hydroxyphenyl) butanoate?
The InChIKey is ZZNHXSHAEITEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-4-9(13)16-8-6-3-5-7(10(8)14)11(12)15/h3,5-6,14H,2,4H2,1H3,(H2,12,15).
What are the key properties of (3-carbamoyl-2-hydroxyphenyl) butanoate?
(3-carbamoyl-2-hydroxyphenyl) butanoate has a molecular weight of 223.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-hydroxyphenyl) butanoate is sourced from PubChem (CID 175058600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).