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

C15H17NO4 — CID 76937453

IUPAC3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H17NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-9,13H,1-3,10H2,(H,16,19)(H,17,18)
InChIKeyHYBSENVYOHVZJK-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.29
Rot. Bonds4

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

3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76937453) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76937453
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)C2CCCCO2)cc1
InChIInChI=1S/C15H17NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-9,13H,1-3,10H2,(H,16,19)(H,17,18)
InChIKeyHYBSENVYOHVZJK-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.29
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-phenyloxolane-2-carboxamide
CID 3453643
N-(4-tert-butylphenyl)oxane-2-carboxamide
CID 110858471
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-[4-(2-hydroxyethyl)phenyl]oxane-2-carboxamide
CID 62212827
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
CID 45387395
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 115342369
N-[4-(ethylaminomethyl)phenyl]oxane-2-carboxamide
CID 106910070
(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid (CID 76937453) is 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)C2CCCCO2)cc1.
What is the InChIKey of 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is HYBSENVYOHVZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(18)9-6-11-4-7-12(8-5-11)16-15(19)13-3-1-2-10-20-13/h4-9,13H,1-3,10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxane-2-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76937453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).