tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron

C30H51FeN3O9 — CID 149056484

IUPACtris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron
SMILESCC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.[Fe]
InChIInChI=1S/3C10H17NO3.Fe/c3*1-8(13)6-10(14)11-4-2-9(7-12)3-5-11;/h3*6,9,12,14H,2-5,7H2,1H3;
InChIKeyKGVMYFBJLMMJLJ-UHFFFAOYSA-N
MW653.60 g/mol
LogP2.03
Rot. Bonds9

About tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron

tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron (PubChem CID 149056484) has the molecular formula C30H51FeN3O9 and a molecular weight of 653.60 g/mol. Its IUPAC name is tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron.

Molecular Properties

Compound Nametris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron
PubChem CID149056484
Molecular FormulaC30H51FeN3O9
Molecular Weight653.60 g/mol
Exact Mass653.30
IUPAC Nametris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron
SMILESCC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.[Fe]
InChIInChI=1S/3C10H17NO3.Fe/c3*1-8(13)6-10(14)11-4-2-9(7-12)3-5-11;/h3*6,9,12,14H,2-5,7H2,1H3;
InChIKeyKGVMYFBJLMMJLJ-UHFFFAOYSA-N
XLogP2.03
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.60
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tris(4-hydroxy-4-(4-hydroxypiperidin-1-yl)but-3-en-2-one);iron
CID 147842823
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
4-(hydroxymethyl)piperidine-1-carboxylate
CID 18454833
(2E,4E)-1-[4-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 60957495
[4-(hydroxymethyl)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79759313
2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
[4-(hydroxymethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 60958310
2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl]propanoic acid
CID 62310904
2-[ethyl-[4-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61195912

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron?
The IUPAC name of tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron (CID 149056484) is tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron.
What is the SMILES notation for tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron?
The canonical SMILES for tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron is CC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.CC(=O)C=C(O)N1CCC(CO)CC1.[Fe].
What is the InChIKey of tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron?
The InChIKey is KGVMYFBJLMMJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H17NO3.Fe/c3*1-8(13)6-10(14)11-4-2-9(7-12)3-5-11;/h3*6,9,12,14H,2-5,7H2,1H3;.
What are the key properties of tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron?
tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron has a molecular weight of 653.60 g/mol, XLogP of 2.03, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]but-3-en-2-one);iron is sourced from PubChem (CID 149056484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).