1-acetyl-4-methylidenepiperidine-2-carboxylic acid

C9H13NO3 — CID 167716664

IUPAC1-acetyl-4-methylidenepiperidine-2-carboxylic acid
SMILESC=C1CCN(C(C)=O)C(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-6-3-4-10(7(2)11)8(5-6)9(12)13/h8H,1,3-5H2,2H3,(H,12,13)
InChIKeyYCCDUNQYSYQWLG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.64
Rot. Bonds1

About 1-acetyl-4-methylidenepiperidine-2-carboxylic acid

1-acetyl-4-methylidenepiperidine-2-carboxylic acid (PubChem CID 167716664) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-acetyl-4-methylidenepiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-methylidenepiperidine-2-carboxylic acid
PubChem CID167716664
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-acetyl-4-methylidenepiperidine-2-carboxylic acid
SMILESC=C1CCN(C(C)=O)C(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-6-3-4-10(7(2)11)8(5-6)9(12)13/h8H,1,3-5H2,2H3,(H,12,13)
InChIKeyYCCDUNQYSYQWLG-UHFFFAOYSA-N
XLogP0.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methylidenepiperidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-4-methylidenepiperidine-2-carboxylic acid (CID 167716664) is 1-acetyl-4-methylidenepiperidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-methylidenepiperidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-4-methylidenepiperidine-2-carboxylic acid is C=C1CCN(C(C)=O)C(C(=O)O)C1.
What is the InChIKey of 1-acetyl-4-methylidenepiperidine-2-carboxylic acid?
The InChIKey is YCCDUNQYSYQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-3-4-10(7(2)11)8(5-6)9(12)13/h8H,1,3-5H2,2H3,(H,12,13).
What are the key properties of 1-acetyl-4-methylidenepiperidine-2-carboxylic acid?
1-acetyl-4-methylidenepiperidine-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methylidenepiperidine-2-carboxylic acid is sourced from PubChem (CID 167716664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).