4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid

C10H16N2O3 — CID 76940897

IUPAC4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid
SMILESNC(=O)C1CCN(CC=CC(=O)O)CC1
InChIInChI=1S/C10H16N2O3/c11-10(15)8-3-6-12(7-4-8)5-1-2-9(13)14/h1-2,8H,3-7H2,(H2,11,15)(H,13,14)
InChIKeyJGRHXFTXKNZYTK-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.18
Rot. Bonds4

About 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid

4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid (PubChem CID 76940897) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid
PubChem CID76940897
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid
SMILESNC(=O)C1CCN(CC=CC(=O)O)CC1
InChIInChI=1S/C10H16N2O3/c11-10(15)8-3-6-12(7-4-8)5-1-2-9(13)14/h1-2,8H,3-7H2,(H2,11,15)(H,13,14)
InChIKeyJGRHXFTXKNZYTK-UHFFFAOYSA-N
XLogP-0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.18
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)but-2-enoic acid?
The IUPAC name of 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid (CID 76940897) is 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid is NC(=O)C1CCN(CC=CC(=O)O)CC1.
What is the InChIKey of 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is JGRHXFTXKNZYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-10(15)8-3-6-12(7-4-8)5-1-2-9(13)14/h1-2,8H,3-7H2,(H2,11,15)(H,13,14).
What are the key properties of 4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid?
4-(4-carbamoylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.18, 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)but-2-enoic acid is sourced from PubChem (CID 76940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).