ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate

C15H27NO3S — CID 107299303

IUPACethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC1(SC)CCC1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-6-19-13(18)11(14(2,3)4)12(17)16-10-15(20-5)8-7-9-15/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyZJERMFVWPCXBBO-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.61
Rot. Bonds6

About ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate (PubChem CID 107299303) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate
PubChem CID107299303
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC1(SC)CCC1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-6-19-13(18)11(14(2,3)4)12(17)16-10-15(20-5)8-7-9-15/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyZJERMFVWPCXBBO-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate 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 ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate (CID 107299303) is ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCC1(SC)CCC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate?
The InChIKey is ZJERMFVWPCXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-6-19-13(18)11(14(2,3)4)12(17)16-10-15(20-5)8-7-9-15/h11H,6-10H2,1-5H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate has a molecular weight of 301.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate is sourced from PubChem (CID 107299303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).