4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid

C10H16BrNO4 — CID 135356469

IUPAC4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(CCBr)CCN(C(=O)O)CC1
InChIInChI=1S/C10H16BrNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyKAQWRLKWIPDFEE-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.70
Rot. Bonds3

About 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid

4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid (PubChem CID 135356469) has the molecular formula C10H16BrNO4 and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
PubChem CID135356469
Molecular FormulaC10H16BrNO4
Molecular Weight294.14 g/mol
Exact Mass293.03
IUPAC Name4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(CCBr)CCN(C(=O)O)CC1
InChIInChI=1S/C10H16BrNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyKAQWRLKWIPDFEE-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid (CID 135356469) is 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid is COC(=O)C1(CCBr)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
The InChIKey is KAQWRLKWIPDFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO4/c1-16-8(13)10(2-5-11)3-6-12(7-4-10)9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid?
4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid has a molecular weight of 294.14 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-4-methoxycarbonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135356469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).