(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid

C13H22N2O4 — CID 79010368

IUPAC(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-7(2)11(12(17)18)14-13(19)15-8-3-4-9(15)6-10(16)5-8/h7-11,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m1/s1
InChIKeyAULCAMGCEXVQAI-AHELAYONSA-N
MW270.33 g/mol
LogP0.79
Rot. Bonds3

About (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 79010368) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
PubChem CID79010368
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-7(2)11(12(17)18)14-13(19)15-8-3-4-9(15)6-10(16)5-8/h7-11,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m1/s1
InChIKeyAULCAMGCEXVQAI-AHELAYONSA-N
XLogP0.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid (CID 79010368) is (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O.
What is the InChIKey of (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is AULCAMGCEXVQAI-AHELAYONSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7(2)11(12(17)18)14-13(19)15-8-3-4-9(15)6-10(16)5-8/h7-11,16H,3-6H2,1-2H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).