ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate

C13H23NO4 — CID 116538202

IUPACethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NC1CCOC1)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-12(16)10(13(2,3)4)11(15)14-9-6-7-17-8-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyRGWWZQBXSCBGHP-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds4

About ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate (PubChem CID 116538202) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate
PubChem CID116538202
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NC1CCOC1)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-12(16)10(13(2,3)4)11(15)14-9-6-7-17-8-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyRGWWZQBXSCBGHP-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.12
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-[(2,2-dimethyloxan-4-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538247
(2R)-2-amino-3,3-dimethyl-N-(oxolan-3-yl)butanamide
CID 103930246
(2R)-N-[(3S)-oxolan-3-yl]-2-propan-2-ylpentanamide
CID 97329335
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
2-(aminomethyl)-4,4-dimethyl-N-(oxolan-3-yl)pentanamide
CID 107472463
2-amino-N-(oxolan-3-yl)hexanamide
CID 80713232
ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538093
4-amino-4-methyl-N-(oxolan-3-yl)pentanamide
CID 80713467
3-amino-2,2-dimethyl-N-(oxolan-3-yl)propanamide
CID 80717739
2-amino-2-ethyl-N-(oxolan-3-yl)butanamide
CID 80712528
2,2-dimethyl-N-(oxolan-3-yl)propanamide
CID 58469645
2-methyl-2-(oxolan-3-ylamino)pentanoic acid
CID 63557368

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate (CID 116538202) is ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NC1CCOC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate?
The InChIKey is RGWWZQBXSCBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-18-12(16)10(13(2,3)4)11(15)14-9-6-7-17-8-9/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(oxolan-3-ylcarbamoyl)butanoate has a molecular weight of 257.33 g/mol, XLogP of 1.12, 4 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-(oxolan-3-ylcarbamoyl)butanoate is sourced from PubChem (CID 116538202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).