methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate

C17H23NO3 — CID 58280177

IUPACmethyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C[C@H](O)CCN1[C@H](C)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-13(14-6-4-3-5-7-14)18-11-10-16(19)12-15(18)8-9-17(20)21-2/h3-9,13,15-16,19H,10-12H2,1-2H3/b9-8+/t13-,15-,16-/m1/s1
InChIKeyCHCUMDCPLDAJOC-TVTKMGCBSA-N
MW289.38 g/mol
LogP2.30
Rot. Bonds4

About methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate (PubChem CID 58280177) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
PubChem CID58280177
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C[C@H](O)CCN1[C@H](C)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-13(14-6-4-3-5-7-14)18-11-10-16(19)12-15(18)8-9-17(20)21-2/h3-9,13,15-16,19H,10-12H2,1-2H3/b9-8+/t13-,15-,16-/m1/s1
InChIKeyCHCUMDCPLDAJOC-TVTKMGCBSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate (CID 58280177) is methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1C[C@H](O)CCN1[C@H](C)c1ccccc1.
What is the InChIKey of methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
The InChIKey is CHCUMDCPLDAJOC-TVTKMGCBSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(14-6-4-3-5-7-14)18-11-10-16(19)12-15(18)8-9-17(20)21-2/h3-9,13,15-16,19H,10-12H2,1-2H3/b9-8+/t13-,15-,16-/m1/s1.
What are the key properties of methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,4R)-4-hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 58280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).