ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate

C13H25NO3 — CID 12033591

IUPACethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate
SMILESCCNC(=O)C(C(=O)OCC)(C(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-14-11(15)13(9(3)4,10(5)6)12(16)17-8-2/h9-10H,7-8H2,1-6H3,(H,14,15)
InChIKeyDDMZNYPFVZCSAG-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate

ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate (PubChem CID 12033591) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate
PubChem CID12033591
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate
SMILESCCNC(=O)C(C(=O)OCC)(C(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-14-11(15)13(9(3)4,10(5)6)12(16)17-8-2/h9-10H,7-8H2,1-6H3,(H,14,15)
InChIKeyDDMZNYPFVZCSAG-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate (CID 12033591) is ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate is CCNC(=O)C(C(=O)OCC)(C(C)C)C(C)C.
What is the InChIKey of ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is DDMZNYPFVZCSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-14-11(15)13(9(3)4,10(5)6)12(16)17-8-2/h9-10H,7-8H2,1-6H3,(H,14,15).
What are the key properties of ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate?
ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 12033591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).