(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol

C16H30FNO3 — CID 155286440

IUPAC(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(C(C)(C)F)CC1
InChIInChI=1S/C16H30FNO3/c1-10-14(20)15(21)13(19)9-18(10)8-11-4-6-12(7-5-11)16(2,3)17/h10-15,19-21H,4-9H2,1-3H3/t10-,11?,12?,13+,14-,15-/m1/s1
InChIKeyYQSIURMKJCQWOS-GMCFEXABSA-N
MW303.42 g/mol
LogP1.33
Rot. Bonds3

About (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155286440) has the molecular formula C16H30FNO3 and a molecular weight of 303.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155286440
Molecular FormulaC16H30FNO3
Molecular Weight303.42 g/mol
Exact Mass303.22
IUPAC Name(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(C(C)(C)F)CC1
InChIInChI=1S/C16H30FNO3/c1-10-14(20)15(21)13(19)9-18(10)8-11-4-6-12(7-5-11)16(2,3)17/h10-15,19-21H,4-9H2,1-3H3/t10-,11?,12?,13+,14-,15-/m1/s1
InChIKeyYQSIURMKJCQWOS-GMCFEXABSA-N
XLogP1.33
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol (CID 155286440) is (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCC(C(C)(C)F)CC1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is YQSIURMKJCQWOS-GMCFEXABSA-N. The full InChI is InChI=1S/C16H30FNO3/c1-10-14(20)15(21)13(19)9-18(10)8-11-4-6-12(7-5-11)16(2,3)17/h10-15,19-21H,4-9H2,1-3H3/t10-,11?,12?,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 303.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[4-(2-fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155286440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).