2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C13H21NO4 — CID 167416134

IUPAC2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOCCOC(=O)C12CCCC1C(C(C)C)=NO2
InChIInChI=1S/C13H21NO4/c1-9(2)11-10-5-4-6-13(10,18-14-11)12(15)17-8-7-16-3/h9-10H,4-8H2,1-3H3
InChIKeyBARDMRRZJVZVFK-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.76
Rot. Bonds5

About 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416134) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416134
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOCCOC(=O)C12CCCC1C(C(C)C)=NO2
InChIInChI=1S/C13H21NO4/c1-9(2)11-10-5-4-6-13(10,18-14-11)12(15)17-8-7-16-3/h9-10H,4-8H2,1-3H3
InChIKeyBARDMRRZJVZVFK-UHFFFAOYSA-N
XLogP1.76
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-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 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416134) is 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COCCOC(=O)C12CCCC1C(C(C)C)=NO2.
What is the InChIKey of 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is BARDMRRZJVZVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(2)11-10-5-4-6-13(10,18-14-11)12(15)17-8-7-16-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).