4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide

C9H16BrNO4 — CID 141202240

IUPAC4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
SMILESBr.CCOC(=O)C1(C(=O)O)CCNCC1
InChIInChI=1S/C9H15NO4.BrH/c1-2-14-8(13)9(7(11)12)3-5-10-6-4-9;/h10H,2-6H2,1H3,(H,11,12);1H
InChIKeyGHIQFLZRXMOAIB-UHFFFAOYSA-N
MW282.13 g/mol
LogP0.58
Rot. Bonds3

About 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide

4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide (PubChem CID 141202240) has the molecular formula C9H16BrNO4 and a molecular weight of 282.13 g/mol. Its IUPAC name is 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
PubChem CID141202240
Molecular FormulaC9H16BrNO4
Molecular Weight282.13 g/mol
Exact Mass281.03
IUPAC Name4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
SMILESBr.CCOC(=O)C1(C(=O)O)CCNCC1
InChIInChI=1S/C9H15NO4.BrH/c1-2-14-8(13)9(7(11)12)3-5-10-6-4-9;/h10H,2-6H2,1H3,(H,11,12);1H
InChIKeyGHIQFLZRXMOAIB-UHFFFAOYSA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
CID 141202253
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid
CID 124638730
ethyl 4-[(S)-methylsulfinyl]piperidine-4-carboxylate
CID 124710720
ethyl 4-(difluoromethyl)piperidine-4-carboxylate
CID 135383160
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497
N-cyclohexylcyclohexanamine;1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 174978699
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
2-ethoxycarbonyl-4,4-dimethylpiperidine-2-carboxylic acid
CID 67835245
ethyl 4-(2-methoxyethyl)piperidine-4-carboxylate
CID 56753969
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide?
The IUPAC name of 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide (CID 141202240) is 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide?
The canonical SMILES for 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide is Br.CCOC(=O)C1(C(=O)O)CCNCC1.
What is the InChIKey of 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide?
The InChIKey is GHIQFLZRXMOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.BrH/c1-2-14-8(13)9(7(11)12)3-5-10-6-4-9;/h10H,2-6H2,1H3,(H,11,12);1H.
What are the key properties of 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide?
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide has a molecular weight of 282.13 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide is sourced from PubChem (CID 141202240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).