1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid

C15H19NO3 — CID 112557931

IUPAC1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)13(17)16-12-6-4-11(5-7-12)15(8-9-15)14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPAYIYPGPGKKMKD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 112557931) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID112557931
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)13(17)16-12-6-4-11(5-7-12)15(8-9-15)14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPAYIYPGPGKKMKD-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 103930629
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914141
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 112557931) is 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid is CCC(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PAYIYPGPGKKMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10(2)13(17)16-12-6-4-11(5-7-12)15(8-9-15)14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112557931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).