tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate

C19H33NO7S — CID 146644103

IUPACtert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)C1CCC(S(=O)(=O)NCC(C)(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO7S/c1-18(2,3)27-17(23)19(4,5)12-20-28(24,25)14-9-7-13(8-10-14)15(21)11-16(22)26-6/h13-14,20H,7-12H2,1-6H3
InChIKeyQVMRGCKRSAVDGI-UHFFFAOYSA-N
MW419.54 g/mol
LogP1.96
Rot. Bonds8

About tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate

tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate (PubChem CID 146644103) has the molecular formula C19H33NO7S and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate
PubChem CID146644103
Molecular FormulaC19H33NO7S
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)CC(=O)C1CCC(S(=O)(=O)NCC(C)(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO7S/c1-18(2,3)27-17(23)19(4,5)12-20-28(24,25)14-9-7-13(8-10-14)15(21)11-16(22)26-6/h13-14,20H,7-12H2,1-6H3
InChIKeyQVMRGCKRSAVDGI-UHFFFAOYSA-N
XLogP1.96
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate 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 tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate (CID 146644103) is tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate is COC(=O)CC(=O)C1CCC(S(=O)(=O)NCC(C)(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate?
The InChIKey is QVMRGCKRSAVDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO7S/c1-18(2,3)27-17(23)19(4,5)12-20-28(24,25)14-9-7-13(8-10-14)15(21)11-16(22)26-6/h13-14,20H,7-12H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate?
tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate has a molecular weight of 419.54 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-methoxy-3-oxopropanoyl)cyclohexyl]sulfonylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 146644103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).