(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol

C17H32FNO3 — CID 155286590

IUPAC(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol
SMILESCC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CF)CC1
InChIInChI=1S/C17H32FNO3/c1-17(2,3)12-6-4-11(5-7-12)9-19-10-14(20)16(22)15(21)13(19)8-18/h11-16,20-22H,4-10H2,1-3H3/t11?,12?,13-,14+,15-,16-/m1/s1
InChIKeyVINVUFGOESQLQK-URRAEIRZSA-N
MW317.45 g/mol
LogP1.58
Rot. Bonds3

About (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol (PubChem CID 155286590) has the molecular formula C17H32FNO3 and a molecular weight of 317.45 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol
PubChem CID155286590
Molecular FormulaC17H32FNO3
Molecular Weight317.45 g/mol
Exact Mass317.24
IUPAC Name(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol
SMILESCC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CF)CC1
InChIInChI=1S/C17H32FNO3/c1-17(2,3)12-6-4-11(5-7-12)9-19-10-14(20)16(22)15(21)13(19)8-18/h11-16,20-22H,4-10H2,1-3H3/t11?,12?,13-,14+,15-,16-/m1/s1
InChIKeyVINVUFGOESQLQK-URRAEIRZSA-N
XLogP1.58
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol with MolForge

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Related Compounds

CID 155286440
CID 155286440
CID 155286446
CID 155286446
CID 155286447
CID 155286447
CID 155286481
CID 155286481
CID 155286499
CID 155286499
CID 155286544
CID 155286544
CID 155286557
CID 155286557
CID 155286565
CID 155286565
CID 155302439
CID 155302439
CID 155302440
CID 155302440
CID 155302702
CID 155302702
CID 155721083
CID 155721083

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol (CID 155286590) is (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol is CC(C)(C)C1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CF)CC1.
What is the InChIKey of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol?
The InChIKey is VINVUFGOESQLQK-URRAEIRZSA-N. The full InChI is InChI=1S/C17H32FNO3/c1-17(2,3)12-6-4-11(5-7-12)9-19-10-14(20)16(22)15(21)13(19)8-18/h11-16,20-22H,4-10H2,1-3H3/t11?,12?,13-,14+,15-,16-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol has a molecular weight of 317.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 155286590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).