methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate

C11H17NO3 — CID 135471810

IUPACmethyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate
SMILESCC/C(O)=C(\C(=O)OC)C1=NCCCC1
InChIInChI=1S/C11H17NO3/c1-3-9(13)10(11(14)15-2)8-6-4-5-7-12-8/h13H,3-7H2,1-2H3/b10-9+
InChIKeyBXVVQRWNMRVMOP-MDZDMXLPSA-N
MW211.26 g/mol
LogP2.01
Rot. Bonds3

About methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate

methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate (PubChem CID 135471810) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate
PubChem CID135471810
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate
SMILESCC/C(O)=C(\C(=O)OC)C1=NCCCC1
InChIInChI=1S/C11H17NO3/c1-3-9(13)10(11(14)15-2)8-6-4-5-7-12-8/h13H,3-7H2,1-2H3/b10-9+
InChIKeyBXVVQRWNMRVMOP-MDZDMXLPSA-N
XLogP2.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Butyric acid, 3-oxo-2-pyrrolidin-2-ylidene-, ethyl ester
CID 135546062
methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506
Methyl 6-acetylimino-2-hydroxycyclohexene-1-carboxylate
CID 156745001
Methyl 2-[cyclohexyl(hydroxy)methylidene]-3-methyliminobutanoate
CID 173667178
ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate
CID 135424641
ethyl (E)-3-hydroxy-2-[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
CID 135428934
methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135449048
tert-butyl (2S)-5-[(E)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135450194
5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 135451426
tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135470386
methyl (E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxypent-2-enoate
CID 135471760
ethyl (2S)-5-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135497012

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate (CID 135471810) is methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate is CC/C(O)=C(\C(=O)OC)C1=NCCCC1.
What is the InChIKey of methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate?
The InChIKey is BXVVQRWNMRVMOP-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-9(13)10(11(14)15-2)8-6-4-5-7-12-8/h13H,3-7H2,1-2H3/b10-9+.
What are the key properties of methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate?
methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-(2,3,4,5-tetrahydropyridin-6-yl)pent-2-enoate is sourced from PubChem (CID 135471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).