1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C16H19NO3 — CID 115912949

IUPAC1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC/C=C(/C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-3-4-11(2)14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)/b11-4-
InChIKeyJXWUTRGVZPCUSA-WCIBSUBMSA-N
MW273.33 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912949) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912949
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC/C=C(/C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-3-4-11(2)14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)/b11-4-
InChIKeyJXWUTRGVZPCUSA-WCIBSUBMSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-anilinophenyl)-2-methylpent-2-enamide
CID 60587211
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
CID 54298724
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912886
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
(E)-N-(4-butylphenyl)-2-methylpent-2-enamide
CID 142913201
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
CID 117375603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 115912949) is 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]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-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JXWUTRGVZPCUSA-WCIBSUBMSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-4-11(2)14(18)17-13-7-5-12(6-8-13)16(9-10-16)15(19)20/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)/b11-4-.
What are the key properties of 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).