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

C16H15FN2O5 — CID 67070819

IUPAC(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C16H15FN2O5/c17-10-1-2-11-13(7-10)24-18-15(11)9-3-5-19(6-4-9)12(16(22)23)8-14(20)21/h1-2,7-9H,3-6H2,(H,20,21)(H,22,23)/b12-8-
InChIKeyIOLNLKUXZAZKIS-WQLSENKSSA-N
MW334.30 g/mol
LogP2.20
Rot. Bonds4

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

(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid (PubChem CID 67070819) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
PubChem CID67070819
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C16H15FN2O5/c17-10-1-2-11-13(7-10)24-18-15(11)9-3-5-19(6-4-9)12(16(22)23)8-14(20)21/h1-2,7-9H,3-6H2,(H,20,21)(H,22,23)/b12-8-
InChIKeyIOLNLKUXZAZKIS-WQLSENKSSA-N
XLogP2.20
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 66549068
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
CID 46972664
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 71708698
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
CID 175098735
N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide
CID 127040790
[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 127042412
4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 127040486

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid (CID 67070819) is (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid?
The InChIKey is IOLNLKUXZAZKIS-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15FN2O5/c17-10-1-2-11-13(7-10)24-18-15(11)9-3-5-19(6-4-9)12(16(22)23)8-14(20)21/h1-2,7-9H,3-6H2,(H,20,21)(H,22,23)/b12-8-.
What are the key properties of (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid?
(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid has a molecular weight of 334.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid is sourced from PubChem (CID 67070819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).