ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate

C14H25NO3S — CID 116537556

IUPACethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C1CCSC1)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-18-13(17)11(14(2,3)4)12(16)15(5)10-7-8-19-9-10/h10-11H,6-9H2,1-5H3
InChIKeyDMXRYKJBYFYPMX-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate (PubChem CID 116537556) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate
PubChem CID116537556
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C1CCSC1)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-18-13(17)11(14(2,3)4)12(16)15(5)10-7-8-19-9-10/h10-11H,6-9H2,1-5H3
InChIKeyDMXRYKJBYFYPMX-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate (CID 116537556) is ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate is CCOC(=O)C(C(=O)N(C)C1CCSC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate?
The InChIKey is DMXRYKJBYFYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-6-18-13(17)11(14(2,3)4)12(16)15(5)10-7-8-19-9-10/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate has a molecular weight of 287.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate is sourced from PubChem (CID 116537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).