3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 76906033

IUPAC3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIInChI=1S/C16H19NO4/c18-15(19)5-4-12-2-1-3-13(10-12)11-17-16(20)14-6-8-21-9-7-14/h1-5,10,14H,6-9,11H2,(H,17,20)(H,18,19)
InChIKeyYNBBZJAPZOVDPJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.83
Rot. Bonds5

About 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid

3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76906033) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID76906033
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIInChI=1S/C16H19NO4/c18-15(19)5-4-12-2-1-3-13(10-12)11-17-16(20)14-6-8-21-9-7-14/h1-5,10,14H,6-9,11H2,(H,17,20)(H,18,19)
InChIKeyYNBBZJAPZOVDPJ-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010
3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907362
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
N-[(6-methoxynaphthalen-2-yl)methyl]oxane-4-carboxamide
CID 30307912
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581
N-benzylpiperidine-4-carboxamide
CID 3868064
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945
N-[2-[benzyl(methyl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112992423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid (CID 76906033) is 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)C2CCOCC2)c1.
What is the InChIKey of 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is YNBBZJAPZOVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(19)5-4-12-2-1-3-13(10-12)11-17-16(20)14-6-8-21-9-7-14/h1-5,10,14H,6-9,11H2,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid?
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).