2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid

C14H17NO5 — CID 170359400

IUPAC2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)CCCO2)c(C)c1O
InChIInChI=1S/C14H17NO5/c1-8-4-5-10(9(2)11(8)16)15-12(17)14(13(18)19)6-3-7-20-14/h4-5,16H,3,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPHLOZTYMPRYPMA-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.58
Rot. Bonds3

About 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid

2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 170359400) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID170359400
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)CCCO2)c(C)c1O
InChIInChI=1S/C14H17NO5/c1-8-4-5-10(9(2)11(8)16)15-12(17)14(13(18)19)6-3-7-20-14/h4-5,16H,3,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPHLOZTYMPRYPMA-UHFFFAOYSA-N
XLogP1.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868294
3-ethyl-N-(3-hydroxy-2,4-dimethylphenyl)piperidine-3-carboxamide
CID 63130701
3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid
CID 115184921
1-[2-(3-acetamido-2,4-dimethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816659
N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxyacetamide
CID 64590774
N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide
CID 154431813
5-chloro-N-(3-hydroxy-2,4-dimethylphenyl)furan-2-carboxamide
CID 113290206
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2,6-dimethylphenol
CID 43741833
2-hydroxy-3-[(2-methyloxolane-2-carbonyl)amino]benzoic acid
CID 113458391
(2S)-N-(3-hydroxy-2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 61179515
N-(3-hydroxy-2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43710389
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114163

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 170359400) is 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid is Cc1ccc(NC(=O)C2(C(=O)O)CCCO2)c(C)c1O.
What is the InChIKey of 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is PHLOZTYMPRYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-4-5-10(9(2)11(8)16)15-12(17)14(13(18)19)6-3-7-20-14/h4-5,16H,3,6-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid?
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 170359400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).