ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate

C12H20BrNO3 — CID 114432080

IUPACethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC)CC1C(=O)CBr
InChIInChI=1S/C12H20BrNO3/c1-3-9-5-6-14(12(16)17-4-2)10(7-9)11(15)8-13/h9-10H,3-8H2,1-2H3
InChIKeyKUWYDUGKBYVIPI-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate

ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate (PubChem CID 114432080) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate
PubChem CID114432080
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Nameethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CC)CC1C(=O)CBr
InChIInChI=1S/C12H20BrNO3/c1-3-9-5-6-14(12(16)17-4-2)10(7-9)11(15)8-13/h9-10H,3-8H2,1-2H3
InChIKeyKUWYDUGKBYVIPI-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate?
The IUPAC name of ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate (CID 114432080) is ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate is CCOC(=O)N1CCC(CC)CC1C(=O)CBr.
What is the InChIKey of ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate?
The InChIKey is KUWYDUGKBYVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-3-9-5-6-14(12(16)17-4-2)10(7-9)11(15)8-13/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate?
ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate has a molecular weight of 306.20 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoacetyl)-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 114432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).