2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid

C14H19NO4 — CID 116537436

IUPAC2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)11(13(18)19)12(17)15-10-6-4-9(8-16)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVVSLUYJYBNZBHM-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds4

About 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid

2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537436) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537436
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)11(13(18)19)12(17)15-10-6-4-9(8-16)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVVSLUYJYBNZBHM-UHFFFAOYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid
CID 171058281
(2R,5S)-N-[4-(hydroxymethyl)phenyl]-2,5,6-trimethyl-4-oxoheptanamide
CID 157369639
2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107615349
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
N-[4-(hydroxymethyl)phenyl]-2-methyl-2-methylsulfonylpropanamide
CID 64792642
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536665
3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
CID 115186130
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxypropanamide
CID 64792798
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
CID 102226044
N-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603178

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid (CID 116537436) is 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is VVSLUYJYBNZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)11(13(18)19)12(17)15-10-6-4-9(8-16)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid?
2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).