2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid

C14H17NO5 — CID 126772951

IUPAC2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C=Cc1ccco1)C1CCOCC1
InChIInChI=1S/C14H17NO5/c16-13(4-3-12-2-1-7-20-12)15(10-14(17)18)11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18)
InChIKeyZXPOWDJZNCMZLC-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.38
Rot. Bonds5

About 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid

2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid (PubChem CID 126772951) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
PubChem CID126772951
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C=Cc1ccco1)C1CCOCC1
InChIInChI=1S/C14H17NO5/c16-13(4-3-12-2-1-7-20-12)15(10-14(17)18)11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18)
InChIKeyZXPOWDJZNCMZLC-UHFFFAOYSA-N
XLogP1.38
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid (CID 126772951) is 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)C=Cc1ccco1)C1CCOCC1.
What is the InChIKey of 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The InChIKey is ZXPOWDJZNCMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-13(4-3-12-2-1-7-20-12)15(10-14(17)18)11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18).
What are the key properties of 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 126772951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).