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

C13H22FNO3 — CID 118668070

IUPACtert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](O)(C2CC2)[C@H](F)C1
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-7-6-13(17,9-4-5-9)10(14)8-15/h9-10,17H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyIBQRQCQOBKQPTN-ZWNOBZJWSA-N
MW259.32 g/mol
LogP2.11
Rot. Bonds1

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

tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 118668070) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID118668070
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](O)(C2CC2)[C@H](F)C1
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-7-6-13(17,9-4-5-9)10(14)8-15/h9-10,17H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyIBQRQCQOBKQPTN-ZWNOBZJWSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 159222803
tert-butyl 6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90176680
tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90183866
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493695
tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 97289992
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 118668070) is tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@](O)(C2CC2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IBQRQCQOBKQPTN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-7-6-13(17,9-4-5-9)10(14)8-15/h9-10,17H,4-8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 118668070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).