3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 77057754

IUPAC3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CC2CCCO2)c1
InChIInChI=1S/C16H19NO4/c18-15(10-14-5-2-8-21-14)17-11-13-4-1-3-12(9-13)6-7-16(19)20/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,19,20)
InChIKeyMFWRNNDZYQLULE-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.97
Rot. Bonds6

About 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77057754) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID77057754
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CC2CCCO2)c1
InChIInChI=1S/C16H19NO4/c18-15(10-14-5-2-8-21-14)17-11-13-4-1-3-12(9-13)6-7-16(19)20/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,19,20)
InChIKeyMFWRNNDZYQLULE-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99828041
N-[(3-cyanophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 60769167
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
2-[(2S)-oxolan-2-yl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 94130282
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
N-[2-(3-methylphenyl)ethyl]-2-(oxan-2-yl)acetamide
CID 110627806

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid (CID 77057754) is 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)CC2CCCO2)c1.
What is the InChIKey of 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is MFWRNNDZYQLULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(10-14-5-2-8-21-14)17-11-13-4-1-3-12(9-13)6-7-16(19)20/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77057754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).