ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate

C15H28N2O3S — CID 104917554

IUPACethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCN1CCSCC1)C(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-5-20-14(19)12(15(2,3)4)13(18)16-6-7-17-8-10-21-11-9-17/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyDEPDDGRAIVQJSF-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.38
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate (PubChem CID 104917554) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate
PubChem CID104917554
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nameethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCN1CCSCC1)C(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-5-20-14(19)12(15(2,3)4)13(18)16-6-7-17-8-10-21-11-9-17/h12H,5-11H2,1-4H3,(H,16,18)
InChIKeyDEPDDGRAIVQJSF-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
CID 104920171
3,3-Dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid
CID 106326756
Ethyl 3,3-dimethyl-2-(3-methylsulfanylpropylcarbamoyl)butanoate
CID 113534312
Ethyl 3,3-dimethyl-2-(4-methylsulfanylbutan-2-ylcarbamoyl)butanoate
CID 113534335
Ethyl 3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoate
CID 113534338
Ethyl 3,3-dimethyl-2-(thian-3-ylcarbamoyl)butanoate
CID 113534343
Ethyl 3,3-dimethyl-2-(2-methylthiomorpholine-4-carbonyl)butanoate
CID 113534344
Ethyl 3,3-dimethyl-2-(2-prop-2-ynylsulfanylethylcarbamoyl)butanoate
CID 113577281
Ethyl 3,3-dimethyl-2-(thiolan-3-ylmethylcarbamoyl)butanoate
CID 113942878
Ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate
CID 114248459
Ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate
CID 116537606
Ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate
CID 116537713

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate (CID 104917554) is ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCN1CCSCC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate?
The InChIKey is DEPDDGRAIVQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-5-20-14(19)12(15(2,3)4)13(18)16-6-7-17-8-10-21-11-9-17/h12H,5-11H2,1-4H3,(H,16,18).
What are the key properties of ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate has a molecular weight of 316.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate is sourced from PubChem (CID 104917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).