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

C16H19NO4 — CID 76907362

IUPAC3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccc(C=CC(=O)O)c1)C(=O)C1CCOC1
InChIInChI=1S/C16H19NO4/c1-17(16(20)14-7-8-21-11-14)10-13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19)
InChIKeyNTGWCBGQQWMPGE-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds5

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

3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76907362) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76907362
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccc(C=CC(=O)O)c1)C(=O)C1CCOC1
InChIInChI=1S/C16H19NO4/c1-17(16(20)14-7-8-21-11-14)10-13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19)
InChIKeyNTGWCBGQQWMPGE-UHFFFAOYSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 55141744
(3R)-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]oxolane-3-carboxamide
CID 97244220
N-[[3-(aminomethyl)phenyl]methyl]-N-methyloxane-3-carboxamide
CID 55149191
N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]oxolane-3-carboxamide
CID 70740916
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76907362) is 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1cccc(C=CC(=O)O)c1)C(=O)C1CCOC1.
What is the InChIKey of 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NTGWCBGQQWMPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(16(20)14-7-8-21-11-14)10-13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).