(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C19H19NO6 — CID 135096642

IUPAC(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C19H19NO6/c1-17(2,26)7-6-12-4-3-5-13(8-12)14(21)20-10-18(15(22)23)9-19(18,11-20)16(24)25/h3-5,8,26H,9-11H2,1-2H3,(H,22,23)(H,24,25)/t18-,19+
InChIKeyCTXOUJGQNJLJIJ-KDURUIRLSA-N
MW357.36 g/mol
LogP0.81
Rot. Bonds3

About (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135096642) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135096642
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C19H19NO6/c1-17(2,26)7-6-12-4-3-5-13(8-12)14(21)20-10-18(15(22)23)9-19(18,11-20)16(24)25/h3-5,8,26H,9-11H2,1-2H3,(H,22,23)(H,24,25)/t18-,19+
InChIKeyCTXOUJGQNJLJIJ-KDURUIRLSA-N
XLogP0.81
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135096642) is (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is CC(C)(O)C#Cc1cccc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is CTXOUJGQNJLJIJ-KDURUIRLSA-N. The full InChI is InChI=1S/C19H19NO6/c1-17(2,26)7-6-12-4-3-5-13(8-12)14(21)20-10-18(15(22)23)9-19(18,11-20)16(24)25/h3-5,8,26H,9-11H2,1-2H3,(H,22,23)(H,24,25)/t18-,19+.
What are the key properties of (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135096642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).