3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid

C17H21NO3 — CID 76906141

IUPAC3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CC2CCCC2)c1
InChIInChI=1S/C17H21NO3/c19-16(11-13-4-1-2-5-13)18-12-15-7-3-6-14(10-15)8-9-17(20)21/h3,6-10,13H,1-2,4-5,11-12H2,(H,18,19)(H,20,21)
InChIKeyULLMGRLSQOXYFO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906141) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906141
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CC2CCCC2)c1
InChIInChI=1S/C17H21NO3/c19-16(11-13-4-1-2-5-13)18-12-15-7-3-6-14(10-15)8-9-17(20)21/h3,6-10,13H,1-2,4-5,11-12H2,(H,18,19)(H,20,21)
InChIKeyULLMGRLSQOXYFO-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.98
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

3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
2-cyclobutyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 103707492
2-cyclobutyl-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 103710693
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
2-cyclopropyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 61150791
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76906141) is 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)CC2CCCC2)c1.
What is the InChIKey of 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is ULLMGRLSQOXYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(11-13-4-1-2-5-13)18-12-15-7-3-6-14(10-15)8-9-17(20)21/h3,6-10,13H,1-2,4-5,11-12H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).