2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid

C15H25F2NO4 — CID 176887195

IUPAC2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C15H25F2NO4/c1-5-22-12(19)15(16,17)9-10-6-7-18(13(20)21)11(8-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeyMHZGFISRUNRBKY-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.38
Rot. Bonds4

About 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid (PubChem CID 176887195) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid
PubChem CID176887195
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C15H25F2NO4/c1-5-22-12(19)15(16,17)9-10-6-7-18(13(20)21)11(8-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeyMHZGFISRUNRBKY-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-(3-ethoxy-2-methyl-3-oxopropyl)piperidine-1-carboxylic acid
CID 176887134
2-tert-butyl-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 176887128
2-tert-butyl-4-(2-hydroxyethoxymethyl)piperidine-1-carboxylic acid
CID 146599489
2-tert-butyl-4-[(2-ethoxy-2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 158701552
2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 66935479
ethyl 3-(cyclopropylamino)-2,2-difluoropropanoate
CID 143913167
tert-butyl 2-tert-butyl-4-(iodomethyl)piperidine-1-carboxylate
CID 141447138
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
ethyl 3-(cyclopropylmethoxy)-2,2-difluoropropanoate
CID 165466612
2-tert-butyl-4-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]piperidine-1-carboxylic acid
CID 129275253
4-(2-aminopyrimidin-5-yl)-2-tert-butylpiperidine-1-carboxylic acid
CID 172792193

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid (CID 176887195) is 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid is CCOC(=O)C(F)(F)CC1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid?
The InChIKey is MHZGFISRUNRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-5-22-12(19)15(16,17)9-10-6-7-18(13(20)21)11(8-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 176887195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).