ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate

C15H27NO3 — CID 104918063

IUPACethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC1(CC)CC1)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-6-15(8-9-15)10-16-12(17)11(14(3,4)5)13(18)19-7-2/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyYMHLYWPCYONABV-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate (PubChem CID 104918063) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate
PubChem CID104918063
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC1(CC)CC1)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-6-15(8-9-15)10-16-12(17)11(14(3,4)5)13(18)19-7-2/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyYMHLYWPCYONABV-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate (CID 104918063) is ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCC1(CC)CC1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate?
The InChIKey is YMHLYWPCYONABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-15(8-9-15)10-16-12(17)11(14(3,4)5)13(18)19-7-2/h11H,6-10H2,1-5H3,(H,16,17).
What are the key properties of ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate has a molecular weight of 269.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 104918063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).