3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid

C12H14N2O3 — CID 54971578

IUPAC3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(N)=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-8(14-12(13)17)10-4-2-3-9(7-10)5-6-11(15)16/h2-8H,1H3,(H,15,16)(H3,13,14,17)
InChIKeyGXQLMHSTBFKWKZ-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.51
Rot. Bonds4

About 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 54971578) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID54971578
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(N)=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-8(14-12(13)17)10-4-2-3-9(7-10)5-6-11(15)16/h2-8H,1H3,(H,15,16)(H3,13,14,17)
InChIKeyGXQLMHSTBFKWKZ-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid (CID 54971578) is 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid is CC(NC(N)=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is GXQLMHSTBFKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(14-12(13)17)10-4-2-3-9(7-10)5-6-11(15)16/h2-8H,1H3,(H,15,16)(H3,13,14,17).
What are the key properties of 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).