4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid

C11H17NO4 — CID 66973548

IUPAC4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OC)CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-3-4-11(9(13)16-2)5-7-12(8-6-11)10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyYFJAROQBPXZGCU-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.50
Rot. Bonds3

About 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid

4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid (PubChem CID 66973548) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
PubChem CID66973548
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OC)CCN(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-3-4-11(9(13)16-2)5-7-12(8-6-11)10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyYFJAROQBPXZGCU-UHFFFAOYSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid (CID 66973548) is 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid is C=CCC1(C(=O)OC)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The InChIKey is YFJAROQBPXZGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-4-11(9(13)16-2)5-7-12(8-6-11)10(14)15/h3H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66973548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).