(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C17H14N4O3 — CID 98055413

IUPAC(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H14N4O3/c1-24-12-4-2-11(3-5-12)13-6-17(23)7-15(8-18,14(22)21-17)16(13,9-19)10-20/h2-5,13,23H,6-7H2,1H3,(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyTUBSHGMYUSIEGO-QRTARXTBSA-N
MW322.32 g/mol
LogP0.93
Rot. Bonds2

About (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 98055413) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID98055413
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H14N4O3/c1-24-12-4-2-11(3-5-12)13-6-17(23)7-15(8-18,14(22)21-17)16(13,9-19)10-20/h2-5,13,23H,6-7H2,1H3,(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyTUBSHGMYUSIEGO-QRTARXTBSA-N
XLogP0.93
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3R,4R,5R)-5-hydroxy-3-(4-methoxyphenyl)-4-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343456
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343380
(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98342007
4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 3780614
(1S,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98131534
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile
CID 50936590
(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98054542
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 930319
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 98055413) is (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is COc1ccc([C@@H]2C[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1.
What is the InChIKey of (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is TUBSHGMYUSIEGO-QRTARXTBSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-12-4-2-11(3-5-12)13-6-17(23)7-15(8-18,14(22)21-17)16(13,9-19)10-20/h2-5,13,23H,6-7H2,1H3,(H,21,22)/t13-,15-,17-/m0/s1.
What are the key properties of (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 322.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 98055413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).