2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid

C14H19NO4 — CID 106167893

IUPAC2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
SMILESCCC(C)(CCO)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-14(2,8-9-16)15-12(17)10-6-4-5-7-11(10)13(18)19/h4-7,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyNDEGEQNUTKAUPO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.67
Rot. Bonds6

About 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid

2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid (PubChem CID 106167893) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
PubChem CID106167893
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
SMILESCCC(C)(CCO)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-14(2,8-9-16)15-12(17)10-6-4-5-7-11(10)13(18)19/h4-7,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyNDEGEQNUTKAUPO-UHFFFAOYSA-N
XLogP1.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
CID 171508539
2-amino-3-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164041
N-(1-hydroxy-3-methylpentan-3-yl)quinoxaline-5-carboxamide
CID 104580990
N-(1-hydroxy-3-methylpentan-3-yl)-2-methylfuran-3-carboxamide
CID 103946130
N-(1-hydroxy-3-methylpentan-3-yl)quinoline-5-carboxamide
CID 103946162
1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide
CID 106834452
2-[2-(3-methylpentan-3-ylcarbamoyl)phenyl]acetic acid
CID 114199869
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
CID 106173286
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
N-(1-hydroxy-3-methylpentan-3-yl)-1H-pyrrole-2-carboxamide
CID 75498993
3-chloro-N-[(3S)-1-hydroxy-3-methylpentan-3-yl]pyridine-4-carboxamide
CID 97340426

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid (CID 106167893) is 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid is CCC(C)(CCO)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid?
The InChIKey is NDEGEQNUTKAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-14(2,8-9-16)15-12(17)10-6-4-5-7-11(10)13(18)19/h4-7,16H,3,8-9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid?
2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 106167893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).