(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid

C16H18N2O5 — CID 67650542

IUPAC(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESNC(=O)C1CCN(c2cccc(OC(=O)/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O5/c17-16(22)11-6-8-18(9-7-11)12-2-1-3-13(10-12)23-15(21)5-4-14(19)20/h1-5,10-11H,6-9H2,(H2,17,22)(H,19,20)/b5-4+
InChIKeyQDZVCKMXFDJBMT-SNAWJCMRSA-N
MW318.33 g/mol
LogP0.93
Rot. Bonds5

About (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid

(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid (PubChem CID 67650542) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid
PubChem CID67650542
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESNC(=O)C1CCN(c2cccc(OC(=O)/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O5/c17-16(22)11-6-8-18(9-7-11)12-2-1-3-13(10-12)23-15(21)5-4-14(19)20/h1-5,10-11H,6-9H2,(H2,17,22)(H,19,20)/b5-4+
InChIKeyQDZVCKMXFDJBMT-SNAWJCMRSA-N
XLogP0.93
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid (CID 67650542) is (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid is NC(=O)C1CCN(c2cccc(OC(=O)/C=C/C(=O)O)c2)CC1.
What is the InChIKey of (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The InChIKey is QDZVCKMXFDJBMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H18N2O5/c17-16(22)11-6-8-18(9-7-11)12-2-1-3-13(10-12)23-15(21)5-4-14(19)20/h1-5,10-11H,6-9H2,(H2,17,22)(H,19,20)/b5-4+.
What are the key properties of (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67650542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).