1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid

C14H15NO3 — CID 170798683

IUPAC1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC=Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H15NO3/c15-12(16)3-1-2-10-4-6-11(7-5-10)14(8-9-14)13(17)18/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,17,18)
InChIKeyRZHRXVCKJNJXEG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170798683) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID170798683
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC=Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H15NO3/c15-12(16)3-1-2-10-4-6-11(7-5-10)14(8-9-14)13(17)18/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,17,18)
InChIKeyRZHRXVCKJNJXEG-UHFFFAOYSA-N
XLogP1.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-carboxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 170484314
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
4-[4-(hydrazinecarbonyl)phenyl]but-3-enamide
CID 170798274
1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 169468275
1-[4-(4-fluorophenyl)but-3-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 154750479
1-[3-(3-aminoprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169464255
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
4-(4-hydrazinylphenyl)but-3-enamide
CID 170797562
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
4-(4-prop-1-en-2-ylphenyl)but-3-enamide
CID 170797716

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid (CID 170798683) is 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid is NC(=O)CC=Cc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RZHRXVCKJNJXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c15-12(16)3-1-2-10-4-6-11(7-5-10)14(8-9-14)13(17)18/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,17,18).
What are the key properties of 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170798683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).