(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C14H19N3O3 — CID 67082166

IUPAC(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESNc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C14H19N3O3/c15-12-3-1-2-4-13(12)16-9-5-10-7-20-8-11(6-9)17(10)14(18)19/h1-4,9-11,16H,5-8,15H2,(H,18,19)/t9?,10-,11+
InChIKeyOQOHXYGBLAUKGS-FGWVZKOKSA-N
MW277.32 g/mol
LogP1.59
Rot. Bonds2

About (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 67082166) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID67082166
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESNc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C(=O)O
InChIInChI=1S/C14H19N3O3/c15-12-3-1-2-4-13(12)16-9-5-10-7-20-8-11(6-9)17(10)14(18)19/h1-4,9-11,16H,5-8,15H2,(H,18,19)/t9?,10-,11+
InChIKeyOQOHXYGBLAUKGS-FGWVZKOKSA-N
XLogP1.59
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 67082166) is (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is Nc1ccccc1NC1C[C@H]2COC[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is OQOHXYGBLAUKGS-FGWVZKOKSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-12-3-1-2-4-13(12)16-9-5-10-7-20-8-11(6-9)17(10)14(18)19/h1-4,9-11,16H,5-8,15H2,(H,18,19)/t9?,10-,11+.
What are the key properties of (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 67082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).