ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate

C17H33NO3 — CID 102907551

IUPACethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC(C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-9-21-16(20)14(17(6,7)8)15(19)18-10-13(11(2)3)12(4)5/h11-14H,9-10H2,1-8H3,(H,18,19)
InChIKeyJMONYMFIIXAXSX-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate (PubChem CID 102907551) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate
PubChem CID102907551
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Nameethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC(C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-9-21-16(20)14(17(6,7)8)15(19)18-10-13(11(2)3)12(4)5/h11-14H,9-10H2,1-8H3,(H,18,19)
InChIKeyJMONYMFIIXAXSX-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.26
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 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate (CID 102907551) is ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NCC(C(C)C)C(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate?
The InChIKey is JMONYMFIIXAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-9-21-16(20)14(17(6,7)8)15(19)18-10-13(11(2)3)12(4)5/h11-14H,9-10H2,1-8H3,(H,18,19).
What are the key properties of ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate has a molecular weight of 299.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate is sourced from PubChem (CID 102907551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).