(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate

C14H18BrNO3 — CID 123316652

IUPAC(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate
SMILESCCC1(C(=O)OCOc2cc(C)c(Br)cn2)CCC1
InChIInChI=1S/C14H18BrNO3/c1-3-14(5-4-6-14)13(17)19-9-18-12-7-10(2)11(15)8-16-12/h7-8H,3-6,9H2,1-2H3
InChIKeyRGGJBLHJFKVJTB-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.61
Rot. Bonds5

About (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate

(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate (PubChem CID 123316652) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate
PubChem CID123316652
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate
SMILESCCC1(C(=O)OCOc2cc(C)c(Br)cn2)CCC1
InChIInChI=1S/C14H18BrNO3/c1-3-14(5-4-6-14)13(17)19-9-18-12-7-10(2)11(15)8-16-12/h7-8H,3-6,9H2,1-2H3
InChIKeyRGGJBLHJFKVJTB-UHFFFAOYSA-N
XLogP3.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate?
The IUPAC name of (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate (CID 123316652) is (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate.
What is the SMILES notation for (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate?
The canonical SMILES for (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate is CCC1(C(=O)OCOc2cc(C)c(Br)cn2)CCC1.
What is the InChIKey of (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate?
The InChIKey is RGGJBLHJFKVJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-14(5-4-6-14)13(17)19-9-18-12-7-10(2)11(15)8-16-12/h7-8H,3-6,9H2,1-2H3.
What are the key properties of (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate?
(5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methyl-2-pyridinyl)oxymethyl 1-ethylcyclobutane-1-carboxylate is sourced from PubChem (CID 123316652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).