3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid

C16H19NO3 — CID 76909866

IUPAC3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)C(=O)CC1CC1
InChIInChI=1S/C16H19NO3/c1-17(15(18)10-13-4-5-13)11-14-6-2-12(3-7-14)8-9-16(19)20/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,19,20)
InChIKeyFYVBVRGIDOFLFR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.54
Rot. Bonds6

About 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid

3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909866) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
PubChem CID76909866
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)C(=O)CC1CC1
InChIInChI=1S/C16H19NO3/c1-17(15(18)10-13-4-5-13)11-14-6-2-12(3-7-14)8-9-16(19)20/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,19,20)
InChIKeyFYVBVRGIDOFLFR-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
N-benzyl-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119669861
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
N-[[4-(aminomethyl)phenyl]methyl]-2-cycloheptyl-N-methylacetamide
CID 114456974
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-4-ylacetamide
CID 61029723
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid (CID 76909866) is 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)C(=O)CC1CC1.
What is the InChIKey of 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FYVBVRGIDOFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(15(18)10-13-4-5-13)11-14-6-2-12(3-7-14)8-9-16(19)20/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).