(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol

C19H25NO5 — CID 139191284

IUPAC(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol
SMILESCC(C)O.Cc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3O)cc1
InChIInChI=1S/C16H17NO4.C3H8O/c1-7-2-4-8(5-3-7)17-15(19)11-9-6-10-12(11)16(20)21-14(10)13(9)18;1-3(2)4/h2-5,9-14,18H,6H2,1H3,(H,17,19);3-4H,1-2H3/t9-,10+,11-,12+,13-,14-;/m0./s1
InChIKeyATWSXBURNQXPJD-UNWRSJPMSA-N
MW347.41 g/mol
LogP1.49
Rot. Bonds2

About (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol

(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol (PubChem CID 139191284) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol
PubChem CID139191284
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol
SMILESCC(C)O.Cc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3O)cc1
InChIInChI=1S/C16H17NO4.C3H8O/c1-7-2-4-8(5-3-7)17-15(19)11-9-6-10-12(11)16(20)21-14(10)13(9)18;1-3(2)4/h2-5,9-14,18H,6H2,1H3,(H,17,19);3-4H,1-2H3/t9-,10+,11-,12+,13-,14-;/m0./s1
InChIKeyATWSXBURNQXPJD-UNWRSJPMSA-N
XLogP1.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol with MolForge

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Related Compounds

(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
(1R,2R,3S,6S,7R,9S)-2-bromo-N-(3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98332890
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203
2-methylpropyl 4-[[(1S,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 41133003
2-methylpropyl 4-[[(1R,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98254679
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol?
The IUPAC name of (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol (CID 139191284) is (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol.
What is the SMILES notation for (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol?
The canonical SMILES for (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol is CC(C)O.Cc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3O)cc1.
What is the InChIKey of (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol?
The InChIKey is ATWSXBURNQXPJD-UNWRSJPMSA-N. The full InChI is InChI=1S/C16H17NO4.C3H8O/c1-7-2-4-8(5-3-7)17-15(19)11-9-6-10-12(11)16(20)21-14(10)13(9)18;1-3(2)4/h2-5,9-14,18H,6H2,1H3,(H,17,19);3-4H,1-2H3/t9-,10+,11-,12+,13-,14-;/m0./s1.
What are the key properties of (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol?
(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol has a molecular weight of 347.41 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol is sourced from PubChem (CID 139191284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).