ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine

C37H54N4O11 — CID 158696171

IUPACethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine
SMILESCC(C)COC(C)ON.CCOC(=O)CCc1ccc(CO)cn1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CCc1ccc(CO)nc1
InChIInChI=1S/C11H15NO3.C10H13NO3.C10H11NO3.C6H15NO2/c1-2-15-11(14)6-5-10-4-3-9(8-13)7-12-10;2*1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-5(2)4-8-6(3)9-7/h3-4,7,13H,2,5-6,8H2,1H3;2,4,6,12H,3,5,7H2,1H3;2-6,12H,7H2,1H3;5-6H,4,7H2,1-3H3/b;;5-3+;
InChIKeyIGYZOUQXWXQDKV-SXMYUENQSA-N
MW730.86 g/mol
LogP3.40
Rot. Bonds16

About ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine

ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine (PubChem CID 158696171) has the molecular formula C37H54N4O11 and a molecular weight of 730.86 g/mol. Its IUPAC name is ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine.

Molecular Properties

Compound Nameethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine
PubChem CID158696171
Molecular FormulaC37H54N4O11
Molecular Weight730.86 g/mol
Exact Mass730.38
IUPAC Nameethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine
SMILESCC(C)COC(C)ON.CCOC(=O)CCc1ccc(CO)cn1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CCc1ccc(CO)nc1
InChIInChI=1S/C11H15NO3.C10H13NO3.C10H11NO3.C6H15NO2/c1-2-15-11(14)6-5-10-4-3-9(8-13)7-12-10;2*1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-5(2)4-8-6(3)9-7/h3-4,7,13H,2,5-6,8H2,1H3;2,4,6,12H,3,5,7H2,1H3;2-6,12H,7H2,1H3;5-6H,4,7H2,1-3H3/b;;5-3+;
InChIKeyIGYZOUQXWXQDKV-SXMYUENQSA-N
XLogP3.40
TPSA222.74 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine with MolForge

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Related Compounds

ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;ethyl (E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoate;methyl 3-[3-(hydroxymethyl)phenyl]propanoate;methyl 3-[4-(hydroxymethyl)phenyl]propanoate;methyl (E)-3-[3-(hydroxymethyl)phenyl]prop-2-enoate;methyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine
CID 159972185
ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
CID 72966722
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437
methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
CID 11152473
methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]propanoate
CID 79800630
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine?
The IUPAC name of ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine (CID 158696171) is ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine.
What is the SMILES notation for ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine?
The canonical SMILES for ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine is CC(C)COC(C)ON.CCOC(=O)CCc1ccc(CO)cn1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CCc1ccc(CO)nc1.
What is the InChIKey of ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine?
The InChIKey is IGYZOUQXWXQDKV-SXMYUENQSA-N. The full InChI is InChI=1S/C11H15NO3.C10H13NO3.C10H11NO3.C6H15NO2/c1-2-15-11(14)6-5-10-4-3-9(8-13)7-12-10;2*1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-5(2)4-8-6(3)9-7/h3-4,7,13H,2,5-6,8H2,1H3;2,4,6,12H,3,5,7H2,1H3;2-6,12H,7H2,1H3;5-6H,4,7H2,1-3H3/b;;5-3+;.
What are the key properties of ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine?
ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine has a molecular weight of 730.86 g/mol, XLogP of 3.40, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine is sourced from PubChem (CID 158696171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).