3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid

C15H19NO4 — CID 107272409

IUPAC3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)C1CCOCC1
InChIInChI=1S/C15H19NO4/c17-14(18)6-5-11-3-1-2-4-13(11)16-15(19)12-7-9-20-10-8-12/h1-4,12H,5-10H2,(H,16,19)(H,17,18)
InChIKeyDOMRTYJOSKAVQZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid

3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid (PubChem CID 107272409) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid
PubChem CID107272409
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)C1CCOCC1
InChIInChI=1S/C15H19NO4/c17-14(18)6-5-11-3-1-2-4-13(11)16-15(19)12-7-9-20-10-8-12/h1-4,12H,5-10H2,(H,16,19)(H,17,18)
InChIKeyDOMRTYJOSKAVQZ-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)phenyl]oxane-4-carboxamide
CID 63754854
3-[2-[(6-oxopiperidine-3-carbonyl)amino]phenyl]propanoic acid
CID 107272548
2-[2-(oxane-4-carbonylamino)phenoxy]acetic acid
CID 63745167
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
N-[2-(methanesulfonamido)phenyl]oxane-4-carboxamide
CID 113093430
N-[6-(2-ethylanilino)pyridazin-3-yl]oxane-4-carboxamide
CID 113046674
N-[4-[2-(2-fluorophenyl)ethylamino]phenyl]oxane-4-carboxamide
CID 112983418
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
N-(2,3-dimethylphenyl)oxane-4-carboxamide
CID 31962553

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid (CID 107272409) is 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)C1CCOCC1.
What is the InChIKey of 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is DOMRTYJOSKAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(18)6-5-11-3-1-2-4-13(11)16-15(19)12-7-9-20-10-8-12/h1-4,12H,5-10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid?
3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 107272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).