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

C16H19NO4 — CID 77057780

IUPAC3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)CC1CCCO1
InChIInChI=1S/C16H19NO4/c1-11-9-12(5-7-16(19)20)4-6-14(11)17-15(18)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIRJDZJOIGZOODT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.60
Rot. Bonds5

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

3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 77057780) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID77057780
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)CC1CCCO1
InChIInChI=1S/C16H19NO4/c1-11-9-12(5-7-16(19)20)4-6-14(11)17-15(18)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIRJDZJOIGZOODT-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.60
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

N-(4-amino-2-methylphenyl)-2-(oxolan-2-yl)acetamide
CID 65152082
3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744
3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
CID 125120862
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
N-(4-amino-2,5-dimethylphenyl)-2-(oxan-2-yl)acetamide
CID 103144399
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid (CID 77057780) is 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)CC1CCCO1.
What is the InChIKey of 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is IRJDZJOIGZOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-9-12(5-7-16(19)20)4-6-14(11)17-15(18)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).