tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate

C16H27F2NO4 — CID 90328365

IUPACtert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](CC(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-7-11-9-16(17,18)10(2)12(8-13(20)22-6)19(11)14(21)23-15(3,4)5/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyDHTBHQSWTSLVFK-MCIGGMRASA-N
MW335.39 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate

tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate (PubChem CID 90328365) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate
PubChem CID90328365
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Nametert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate
SMILESCCC1CC(F)(F)C(C)[C@H](CC(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-7-11-9-16(17,18)10(2)12(8-13(20)22-6)19(11)14(21)23-15(3,4)5/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyDHTBHQSWTSLVFK-MCIGGMRASA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate (CID 90328365) is tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate is CCC1CC(F)(F)C(C)[C@H](CC(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is DHTBHQSWTSLVFK-MCIGGMRASA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-7-11-9-16(17,18)10(2)12(8-13(20)22-6)19(11)14(21)23-15(3,4)5/h10-12H,7-9H2,1-6H3/t10?,11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate?
tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-ethyl-4,4-difluoro-2-(2-methoxy-2-oxoethyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90328365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).