ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate

C15H20FNO3 — CID 116537679

IUPACethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1F)C(C)(C)C
InChIInChI=1S/C15H20FNO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-9-7-6-8-10(11)16/h6-9,12H,5H2,1-4H3,(H,17,18)
InChIKeyOMAMRZCYPZHQLJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537679) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537679
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1F)C(C)(C)C
InChIInChI=1S/C15H20FNO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-9-7-6-8-10(11)16/h6-9,12H,5H2,1-4H3,(H,17,18)
InChIKeyOMAMRZCYPZHQLJ-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.99
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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Related Compounds

ethyl 2-[(2-bromo-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537726
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537564
ethyl 4,4,4-trifluoro-2-[(2-fluorophenyl)carbamoyl]-3-(nitromethyl)-3-phenylbutanoate
CID 175106453
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536988
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537640
2-amino-N-(2-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119262319
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
2-(2-ethylanilino)-N-(2-fluorophenyl)acetamide
CID 9105155
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537679) is ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1ccccc1F)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is OMAMRZCYPZHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-9-7-6-8-10(11)16/h6-9,12H,5H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 281.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).