(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H11FN4O3 — CID 1264042

IUPAC(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2nnnc2-c2ccccc2F)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C13H11FN4O3/c14-8-4-2-1-3-7(8)12-15-16-17-18(12)9-5-10(19)13-20-6-11(9)21-13/h1-4,9,11,13H,5-6H2/t9-,11+,13+/m1/s1
InChIKeyAEPKVZHEZGHCIT-CDMKHQONSA-N
MW290.25 g/mol
LogP0.73
Rot. Bonds2

About (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 1264042) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID1264042
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2nnnc2-c2ccccc2F)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C13H11FN4O3/c14-8-4-2-1-3-7(8)12-15-16-17-18(12)9-5-10(19)13-20-6-11(9)21-13/h1-4,9,11,13H,5-6H2/t9-,11+,13+/m1/s1
InChIKeyAEPKVZHEZGHCIT-CDMKHQONSA-N
XLogP0.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4597805
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991
(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6558501
[(E)-[(1R,2R,5S)-2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 6343287
[[2-(5-phenyltetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4320165
(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553998
(1S,2S,5R)-2-(benzimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 42553647
(1R,2R,5S)-2-(3-anilino-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11865324
2-[4-[2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4650832
(1S,2S,5S)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7567642
(1S,2R,5R)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548703
(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7103922

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 1264042) is (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@@H](n2nnnc2-c2ccccc2F)[C@@H]2CO[C@H]1O2.
What is the InChIKey of (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is AEPKVZHEZGHCIT-CDMKHQONSA-N. The full InChI is InChI=1S/C13H11FN4O3/c14-8-4-2-1-3-7(8)12-15-16-17-18(12)9-5-10(19)13-20-6-11(9)21-13/h1-4,9,11,13H,5-6H2/t9-,11+,13+/m1/s1.
What are the key properties of (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 290.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 1264042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).