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

C16H29NO3S — CID 104917669

IUPACethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1CCCC(SC)C1)C(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-8-7-9-12(10-11)21-5/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyHIPLUKGGCAXSOU-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate (PubChem CID 104917669) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
PubChem CID104917669
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Nameethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NC1CCCC(SC)C1)C(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-8-7-9-12(10-11)21-5/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyHIPLUKGGCAXSOU-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

1-(ethoxymethyl)-N-[(1R,3S)-3-methylsulfanylcyclohexyl]cyclopropane-1-carboxamide
CID 100710704
1-(ethoxymethyl)-N-[(1S,3S)-3-methylsulfanylcyclohexyl]cyclopropane-1-carboxamide
CID 100710710
1-(ethoxymethyl)-N-[(1R,3R)-3-methylsulfanylcyclohexyl]cyclopropane-1-carboxamide
CID 100710718
1-(ethoxymethyl)-N-[(1S,3R)-3-methylsulfanylcyclohexyl]cyclopropane-1-carboxamide
CID 100710726
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 104917856
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate (CID 104917669) is ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NC1CCCC(SC)C1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate?
The InChIKey is HIPLUKGGCAXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-8-7-9-12(10-11)21-5/h11-13H,6-10H2,1-5H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate has a molecular weight of 315.48 g/mol, XLogP of 3.00, 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-methylsulfanylcyclohexyl)carbamoyl]butanoate is sourced from PubChem (CID 104917669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).