tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate

C15H25FN2O3 — CID 67972041

IUPACtert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](N2CCCCC2=O)C1
InChIInChI=1S/C15H25FN2O3/c1-15(2,3)21-14(20)17-9-11(16)8-12(10-17)18-7-5-4-6-13(18)19/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyUSJBRAPYOQBQCT-NWDGAFQWSA-N
MW300.37 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 67972041) has the molecular formula C15H25FN2O3 and a molecular weight of 300.37 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
PubChem CID67972041
Molecular FormulaC15H25FN2O3
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Nametert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](N2CCCCC2=O)C1
InChIInChI=1S/C15H25FN2O3/c1-15(2,3)21-14(20)17-9-11(16)8-12(10-17)18-7-5-4-6-13(18)19/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyUSJBRAPYOQBQCT-NWDGAFQWSA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate (CID 67972041) is tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](N2CCCCC2=O)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?
The InChIKey is USJBRAPYOQBQCT-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25FN2O3/c1-15(2,3)21-14(20)17-9-11(16)8-12(10-17)18-7-5-4-6-13(18)19/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 300.37 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-fluoro-5-(2-oxopiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67972041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).