but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol

C21H27FN2O6 — CID 70263160

IUPACbut-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCC1(c2noc3cc(F)ccc23)CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H23FN2O2.C4H4O4/c1-16(2,21)5-6-17(7-9-19-10-8-17)15-13-4-3-12(18)11-14(13)22-20-15;5-3(6)1-2-4(7)8/h3-4,11,19,21H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOVWNCTWIAPSDCI-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.85
Rot. Bonds6

About but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol

but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol (PubChem CID 70263160) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol
PubChem CID70263160
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Namebut-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCC1(c2noc3cc(F)ccc23)CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H23FN2O2.C4H4O4/c1-16(2,21)5-6-17(7-9-19-10-8-17)15-13-4-3-12(18)11-14(13)22-20-15;5-3(6)1-2-4(7)8/h3-4,11,19,21H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOVWNCTWIAPSDCI-UHFFFAOYSA-N
XLogP2.85
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol?
The IUPAC name of but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol (CID 70263160) is but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol.
What is the SMILES notation for but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol?
The canonical SMILES for but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol is CC(C)(O)CCC1(c2noc3cc(F)ccc23)CCNCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol?
The InChIKey is OVWNCTWIAPSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2.C4H4O4/c1-16(2,21)5-6-17(7-9-19-10-8-17)15-13-4-3-12(18)11-14(13)22-20-15;5-3(6)1-2-4(7)8/h3-4,11,19,21H,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol?
but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol has a molecular weight of 422.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 70263160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).