4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid

C11H18INO4 — CID 18536484

IUPAC4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(CCI)CCN(C(=O)O)CC1
InChIInChI=1S/C11H18INO4/c1-2-17-9(14)11(3-6-12)4-7-13(8-5-11)10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyAAGRVZKXOHKNAT-UHFFFAOYSA-N
MW355.17 g/mol
LogP2.13
Rot. Bonds4

About 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid

4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid (PubChem CID 18536484) has the molecular formula C11H18INO4 and a molecular weight of 355.17 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
PubChem CID18536484
Molecular FormulaC11H18INO4
Molecular Weight355.17 g/mol
Exact Mass355.03
IUPAC Name4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(CCI)CCN(C(=O)O)CC1
InChIInChI=1S/C11H18INO4/c1-2-17-9(14)11(3-6-12)4-7-13(8-5-11)10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyAAGRVZKXOHKNAT-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
4-(2-chloroethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
CID 69179288
4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 67516530
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 90037562
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
CID 91294315
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid (CID 18536484) is 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid is CCOC(=O)C1(CCI)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid?
The InChIKey is AAGRVZKXOHKNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO4/c1-2-17-9(14)11(3-6-12)4-7-13(8-5-11)10(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid has a molecular weight of 355.17 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 18536484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).