(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid

C11H18N2O3 — CID 62342927

IUPAC(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1CCN(C/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-12-11(16)9-4-7-13(8-5-9)6-2-3-10(14)15/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15)/b3-2+
InChIKeyNMDSBYSPGYTMHO-NSCUHMNNSA-N
MW226.28 g/mol
LogP0.09
Rot. Bonds4

About (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid

(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 62342927) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
PubChem CID62342927
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1CCN(C/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-12-11(16)9-4-7-13(8-5-9)6-2-3-10(14)15/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15)/b3-2+
InChIKeyNMDSBYSPGYTMHO-NSCUHMNNSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid (CID 62342927) is (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid is CNC(=O)C1CCN(C/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is NMDSBYSPGYTMHO-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12-11(16)9-4-7-13(8-5-9)6-2-3-10(14)15/h2-3,9H,4-8H2,1H3,(H,12,16)(H,14,15)/b3-2+.
What are the key properties of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 62342927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).