methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate

C13H16N2O4 — CID 99826384

IUPACmethyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccc(C#N)o1
InChIInChI=1S/C13H16N2O4/c1-18-13(17)12-11(16)3-2-6-15(12)8-10-5-4-9(7-14)19-10/h4-5,11-12,16H,2-3,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyFKSQQIZGCRUIQX-RYUDHWBXSA-N
MW264.28 g/mol
LogP0.65
Rot. Bonds3

About methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate

methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate (PubChem CID 99826384) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate
PubChem CID99826384
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccc(C#N)o1
InChIInChI=1S/C13H16N2O4/c1-18-13(17)12-11(16)3-2-6-15(12)8-10-5-4-9(7-14)19-10/h4-5,11-12,16H,2-3,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyFKSQQIZGCRUIQX-RYUDHWBXSA-N
XLogP0.65
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]furan-2-carbonitrile
CID 103881856
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
5-[[2-(fluoromethyl)pyrrolidin-1-yl]methyl]furan-2-carbonitrile
CID 126787527
5-[1-[(5-cyanofuran-2-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129007322
methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
CID 99826372
methyl (2R,3S)-1-(2,2-dimethylpropyl)-3-hydroxypiperidine-2-carboxylate
CID 139572605
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 129399693
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
methyl 1-[(5-methylfuran-2-yl)methyl]azetidine-2-carboxylate
CID 112581410
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
[5-[(2-methylpyrrolidin-1-yl)methyl]furan-2-yl]methanol
CID 115882863

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate (CID 99826384) is methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccc(C#N)o1.
What is the InChIKey of methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The InChIKey is FKSQQIZGCRUIQX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-13(17)12-11(16)3-2-6-15(12)8-10-5-4-9(7-14)19-10/h4-5,11-12,16H,2-3,6,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 99826384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).