(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid

C13H20N2O5 — CID 107839132

IUPAC(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)N1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H20N2O5/c16-11(17)3-1-2-10(12(18)19)14-13(20)15-7-8-4-5-9(15)6-8/h8-10H,1-7H2,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1
InChIKeyNKVFADCLZLERRK-UDNWOFFPSA-N
MW284.31 g/mol
LogP0.89
Rot. Bonds6

About (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid

(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid (PubChem CID 107839132) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid
PubChem CID107839132
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)N1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H20N2O5/c16-11(17)3-1-2-10(12(18)19)14-13(20)15-7-8-4-5-9(15)6-8/h8-10H,1-7H2,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1
InChIKeyNKVFADCLZLERRK-UDNWOFFPSA-N
XLogP0.89
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]hexanedioic acid
CID 107838651
(2R)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]hexanedioic acid
CID 107841289
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 62329876
(2R)-2-(dicyclopropylmethylcarbamoylamino)hexanedioic acid
CID 107839000
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
(2R)-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107839207
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]hexanedioic acid
CID 107835514
(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]hexanoic acid
CID 107146118
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid (CID 107839132) is (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)N1CC2CCC1C2)C(=O)O.
What is the InChIKey of (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid?
The InChIKey is NKVFADCLZLERRK-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H20N2O5/c16-11(17)3-1-2-10(12(18)19)14-13(20)15-7-8-4-5-9(15)6-8/h8-10H,1-7H2,(H,14,20)(H,16,17)(H,18,19)/t8?,9?,10-/m1/s1.
What are the key properties of (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid?
(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid has a molecular weight of 284.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid is sourced from PubChem (CID 107839132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).