2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid

C15H21NO4 — CID 103974346

IUPAC2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
SMILESCCOC(=O)C(CCc1ccccn1)(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4/c1-4-20-14(19)15(11(2)3,13(17)18)9-8-12-7-5-6-10-16-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyCGDQZWFAQLBJNZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.30
Rot. Bonds7

About 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid

2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid (PubChem CID 103974346) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
PubChem CID103974346
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
SMILESCCOC(=O)C(CCc1ccccn1)(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4/c1-4-20-14(19)15(11(2)3,13(17)18)9-8-12-7-5-6-10-16-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyCGDQZWFAQLBJNZ-UHFFFAOYSA-N
XLogP2.30
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.30
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

diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
CID 103973006
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
ethyl 2-cyano-4-pyridin-2-ylbutanoate
CID 14942477
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 103974277
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 3,3-dimethyl-2-(2-pyridin-2-ylethylcarbamoyl)butanoate
CID 116537643
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl acetate;2-pyridin-2-ylacetic acid
CID 70044808
ethyl 2-(methylamino)-2,3-dipyridin-2-ylpropanoate
CID 174613279

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid (CID 103974346) is 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid is CCOC(=O)C(CCc1ccccn1)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid?
The InChIKey is CGDQZWFAQLBJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-14(19)15(11(2)3,13(17)18)9-8-12-7-5-6-10-16-12/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid?
2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid is sourced from PubChem (CID 103974346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).