ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate

C16H29NO3S — CID 104917906

IUPACethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(SCC)C1)C(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(3,4)5)14(18)17-11-8-9-12(10-11)21-7-2/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyCRJPOPSGQPJILY-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 104917906) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID104917906
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Nameethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NC1CCC(SCC)C1)C(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(3,4)5)14(18)17-11-8-9-12(10-11)21-7-2/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyCRJPOPSGQPJILY-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
CID 86921489
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 104917669
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 104917856
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate (CID 104917906) is ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NC1CCC(SCC)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is CRJPOPSGQPJILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(3,4)5)14(18)17-11-8-9-12(10-11)21-7-2/h11-13H,6-10H2,1-5H3,(H,17,18).
What are the key properties of ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 315.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 104917906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).