tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H23ClO6 — CID 67000727

IUPACtert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCCCl
InChIInChI=1S/C17H23ClO6/c1-17(2,3)24-16(21)12-9-7-8-11(12)15(20)23-14(8)13(9)22-10(19)5-4-6-18/h8-9,11-14H,4-7H2,1-3H3
InChIKeyQEGPLZSNTRKAIU-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 67000727) has the molecular formula C17H23ClO6 and a molecular weight of 358.82 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID67000727
Molecular FormulaC17H23ClO6
Molecular Weight358.82 g/mol
Exact Mass358.12
IUPAC Nametert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCCCl
InChIInChI=1S/C17H23ClO6/c1-17(2,3)24-16(21)12-9-7-8-11(12)15(20)23-14(8)13(9)22-10(19)5-4-6-18/h8-9,11-14H,4-7H2,1-3H3
InChIKeyQEGPLZSNTRKAIU-UHFFFAOYSA-N
XLogP2.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57824105
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58040810
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylhexanoate
CID 58143134
(1-Methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264648
(1-Methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264653
(1-Ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264666
(1-Ethylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264688
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoro-2-methylbutanoate
CID 58823612
(1-Ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58892641
Tert-butyl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58892646
Tert-butyl 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58892648
(1-Ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58892653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 67000727) is tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCCCl.
What is the InChIKey of tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QEGPLZSNTRKAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO6/c1-17(2,3)24-16(21)12-9-7-8-11(12)15(20)23-14(8)13(9)22-10(19)5-4-6-18/h8-9,11-14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 67000727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).