3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 77057744

IUPAC3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)CC2CCCO2)cc1
InChIInChI=1S/C16H19NO4/c18-15(10-14-2-1-9-21-14)17-11-13-5-3-12(4-6-13)7-8-16(19)20/h3-8,14H,1-2,9-11H2,(H,17,18)(H,19,20)
InChIKeyAVLHGKFHTAHGPR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.97
Rot. Bonds6

About 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77057744) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID77057744
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)CC2CCCO2)cc1
InChIInChI=1S/C16H19NO4/c18-15(10-14-2-1-9-21-14)17-11-13-5-3-12(4-6-13)7-8-16(19)20/h3-8,14H,1-2,9-11H2,(H,17,18)(H,19,20)
InChIKeyAVLHGKFHTAHGPR-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-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(oxan-2-yl)acetamide
CID 110625410
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(oxolan-2-yl)acetamide
CID 47036071
(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 116658869
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
2-[(2S)-oxolan-2-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 94025809
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532
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
N-[2-[(4-fluorophenyl)methylsulfamoyl]ethyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94488951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid (CID 77057744) is 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNC(=O)CC2CCCO2)cc1.
What is the InChIKey of 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is AVLHGKFHTAHGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(10-14-2-1-9-21-14)17-11-13-5-3-12(4-6-13)7-8-16(19)20/h3-8,14H,1-2,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[[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-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77057744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).