1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid

C16H21NO3 — CID 115912872

IUPAC1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO3/c1-10(2)11(3)14(18)17-13-6-4-12(5-7-13)16(8-9-16)15(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJMNGKTJVPUQXBT-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.03
Rot. Bonds5

About 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912872) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912872
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO3/c1-10(2)11(3)14(18)17-13-6-4-12(5-7-13)16(8-9-16)15(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJMNGKTJVPUQXBT-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 103930629
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
1-[4-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914141
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
CID 117375603
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 115912872) is 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid is CC(C)C(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JMNGKTJVPUQXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)11(3)14(18)17-13-6-4-12(5-7-13)16(8-9-16)15(19)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).