methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate

C12H19NO3 — CID 102311325

IUPACmethyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/[C@@H]1C[C@H](O)CCN1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-10-9-11(14)7-8-13(10)12(15)16-2/h3-6,10-11,14H,7-9H2,1-2H3/b4-3+,6-5+/t10-,11-/m1/s1
InChIKeyJOPCMNSVUSMTGB-MOGOGANBSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds2

About methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate

methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate (PubChem CID 102311325) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
PubChem CID102311325
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
SMILESC/C=C/C=C/[C@@H]1C[C@H](O)CCN1C(=O)OC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-10-9-11(14)7-8-13(10)12(15)16-2/h3-6,10-11,14H,7-9H2,1-2H3/b4-3+,6-5+/t10-,11-/m1/s1
InChIKeyJOPCMNSVUSMTGB-MOGOGANBSA-N
XLogP1.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11323900
tert-butyl (2R,6S)-2-[(1E,3Z,5S)-5-hydroxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 15286430
Methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58338108
methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414815
methyl (5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 68228911
4-Hydroxy-2-prop-1-enylpiperidine-1-carboxylic acid
CID 68565971
(5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
CID 117941419
(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
CID 122422919
Ethyl 4-hydroxy-2-prop-2-enylpiperidine-1-carboxylate
CID 152005738
tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
CID 164586113
tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 175629658
methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11298786

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate (CID 102311325) is methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate is C/C=C/C=C/[C@@H]1C[C@H](O)CCN1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
The InChIKey is JOPCMNSVUSMTGB-MOGOGANBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-10-9-11(14)7-8-13(10)12(15)16-2/h3-6,10-11,14H,7-9H2,1-2H3/b4-3+,6-5+/t10-,11-/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate?
methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 102311325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).