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

C12H19NO4 — CID 18536526

IUPAC4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OCC)CCN(C(=O)O)CC1
InChIInChI=1S/C12H19NO4/c1-3-5-12(10(14)17-4-2)6-8-13(9-7-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyIKKUNDSIRWDXTH-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.89
Rot. Bonds4

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

4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid (PubChem CID 18536526) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
PubChem CID18536526
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OCC)CCN(C(=O)O)CC1
InChIInChI=1S/C12H19NO4/c1-3-5-12(10(14)17-4-2)6-8-13(9-7-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16)
InChIKeyIKKUNDSIRWDXTH-UHFFFAOYSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((Tert-butoxy)carbonyl)-4-(prop-2-en-1-yl)piperidine-4-carboxylic acid
CID 22469198
1-tert-Butyl 4-ethyl 4-(prop-2-en-1-yl)piperidine-1,4-dicarboxylate
CID 16218270
1-[(Tert-butoxy)carbonyl]-4-ethenylpiperidine-4-carboxylic acid
CID 89949738
1-tert-Butyl 4-methyl 4-allylpiperidine-1,4-dicarboxylate
CID 52987804
1-Methyl-4-(prop-2-en-1-yl)piperidine-4-carboxylic acid
CID 20798297
ethyl 4-allyl-N-ethoxycarbonylmethyl-isonipecotate
CID 22097575
4-Ethoxycarbonyl-4-methylpiperidine-1-carboxylic acid
CID 23079962
(4-Ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid
CID 58227853
4-But-3-enyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 58478433
4-Methoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid
CID 66973548
4-Ethoxycarbonyl-4-ethylpiperidine-1-carboxylic acid
CID 66988282
4-(3,3-Dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid
CID 67060753

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid (CID 18536526) is 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid is C=CCC1(C(=O)OCC)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
The InChIKey is IKKUNDSIRWDXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-5-12(10(14)17-4-2)6-8-13(9-7-12)11(15)16/h3H,1,4-9H2,2H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-prop-2-enylpiperidine-1-carboxylic acid is sourced from PubChem (CID 18536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).