4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid

C11H18N2O3 — CID 76975101

IUPAC4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-13-4-2-9(3-5-13)11(12)16/h6,9H,2-5,7H2,1H3,(H2,12,16)(H,14,15)
InChIKeyMYKPXLJWOPPHEE-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.21
Rot. Bonds4

About 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid

4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 76975101) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID76975101
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-13-4-2-9(3-5-13)11(12)16/h6,9H,2-5,7H2,1H3,(H2,12,16)(H,14,15)
InChIKeyMYKPXLJWOPPHEE-UHFFFAOYSA-N
XLogP0.21
TPSA83.63 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 ≤ 50.21
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 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid (CID 76975101) is 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCC(C(N)=O)CC1.
What is the InChIKey of 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is MYKPXLJWOPPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(6-10(14)15)7-13-4-2-9(3-5-13)11(12)16/h6,9H,2-5,7H2,1H3,(H2,12,16)(H,14,15).
What are the key properties of 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid?
4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoylpiperidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 76975101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).