methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate

C8H12F3NO4 — CID 58225274

IUPACmethyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h4-6,13-14H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyTWVYTCBAVGLGPR-KVQBGUIXSA-N
MW243.18 g/mol
LogP-0.03
Rot. Bonds

About methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate

methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 58225274) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID58225274
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h4-6,13-14H,2-3H2,1H3/t4-,5+,6+/m0/s1
InChIKeyTWVYTCBAVGLGPR-KVQBGUIXSA-N
XLogP-0.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate (CID 58225274) is methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate is COC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is TWVYTCBAVGLGPR-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-16-7(15)12-2-4(8(9,10)11)6(14)5(13)3-12/h4-6,13-14H,2-3H2,1H3/t4-,5+,6+/m0/s1.
What are the key properties of methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate?
methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 243.18 g/mol, XLogP of -0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S)-3,4-dihydroxy-5-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 58225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).