2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

C12H20FNO3 — CID 118661787

IUPAC2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC(F)C(=O)C1(C)C
InChIInChI=1S/C12H20FNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17)
InChIKeySYXOHAFWERAJNF-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.33
Rot. Bonds

About 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid

2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (PubChem CID 118661787) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
PubChem CID118661787
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC(F)C(=O)C1(C)C
InChIInChI=1S/C12H20FNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17)
InChIKeySYXOHAFWERAJNF-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid (CID 118661787) is 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is CC(C)(C)C1N(C(=O)O)CC(F)C(=O)C1(C)C.
What is the InChIKey of 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
The InChIKey is SYXOHAFWERAJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-11(2,3)9-12(4,5)8(15)7(13)6-14(9)10(16)17/h7,9H,6H2,1-5H3,(H,16,17).
What are the key properties of 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid?
2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid has a molecular weight of 245.29 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 118661787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).