ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate

C15H27NO3S — CID 104917856

IUPACethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(SC)C1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-7-8-11(9-10)20-5/h10-12H,6-9H2,1-5H3,(H,16,17)
InChIKeyBLSCUWXSCZKJTR-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.61
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate (PubChem CID 104917856) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
PubChem CID104917856
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(SC)C1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-7-8-11(9-10)20-5/h10-12H,6-9H2,1-5H3,(H,16,17)
InChIKeyBLSCUWXSCZKJTR-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate 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

Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 104917669
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891
Ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917906
Ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
CID 104918427
Ethyl 2-[(2-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104919974
Ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
CID 104920171
Ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]butanoate
CID 105827304
Ethyl 3,3-dimethyl-2-[(2-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 105864686
Ethyl 3,3-dimethyl-2-[(2-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 105883459
Ethyl 3,3-dimethyl-2-[(4-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 105883482
3,3-Dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoic acid
CID 105883505
Ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]butanoate
CID 107299303

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate (CID 104917856) is ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NC1CCC(SC)C1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate?
The InChIKey is BLSCUWXSCZKJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-7-8-11(9-10)20-5/h10-12H,6-9H2,1-5H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate has a molecular weight of 301.45 g/mol, XLogP of 2.61, 5 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-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate is sourced from PubChem (CID 104917856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).