3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid

C16H21NO3 — CID 120541168

IUPAC3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CC2(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-10(15(19)20)8-11-4-6-12(7-5-11)17-14(18)13-9-16(13,2)3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFISBOMDYRNEYNV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.93
Rot. Bonds5

About 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid

3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541168) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
PubChem CID120541168
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CC2(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-10(15(19)20)8-11-4-6-12(7-5-11)17-14(18)13-9-16(13,2)3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFISBOMDYRNEYNV-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(4-acetamidophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 6932479
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541391
3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541217
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
N-[4-[[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-methoxymethyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 12989212
4-[(2,2-dimethylcyclopropanecarbonyl)amino]-N-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]benzamide
CID 20632813
3-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 120541290
2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid
CID 120541174
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446
N-[4-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]sulfonylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 15487895
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 154743467

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid (CID 120541168) is 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C2CC2(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
The InChIKey is FISBOMDYRNEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(15(19)20)8-11-4-6-12(7-5-11)17-14(18)13-9-16(13,2)3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid?
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).