tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate

C20H36F2N2O6 — CID 161178449

IUPACtert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/2C10H18FNO3/c2*1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h2*7-8,13H,4-6H2,1-3H3/t7-,8+;7-,8-/m00/s1
InChIKeyUSCXRSMLKYTFLQ-QPJLITDASA-N
MW438.51 g/mol
LogP2.65
Rot. Bonds

About tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 161178449) has the molecular formula C20H36F2N2O6 and a molecular weight of 438.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID161178449
Molecular FormulaC20H36F2N2O6
Molecular Weight438.51 g/mol
Exact Mass438.25
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/2C10H18FNO3/c2*1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h2*7-8,13H,4-6H2,1-3H3/t7-,8+;7-,8-/m00/s1
InChIKeyUSCXRSMLKYTFLQ-QPJLITDASA-N
XLogP2.65
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-Boc-3-fluoro-4-hydroxypiperidine
CID 40152147
tert-Butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 40152148
rac-tert-butyl (3R,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 40152150
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 42609254
tert-Butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 56932106
tert-butyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 40152152
Tert-butyl 4-((4-hydroxypiperidin-1-yl)methyl)piperidine-1-carboxylate
CID 135396421
(3S)-tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 66612033
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
CID 66802929
tert-butyl (4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 68084628
tert-Butyl (4S)-3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 86332241
tert-Butyl (4R)-3,3-difluoro-4-hydroxypiperidine-1-carboxylate
CID 86332242

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 161178449) is tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is USCXRSMLKYTFLQ-QPJLITDASA-N. The full InChI is InChI=1S/2C10H18FNO3/c2*1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h2*7-8,13H,4-6H2,1-3H3/t7-,8+;7-,8-/m00/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 161178449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).