(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]benzene-1,2-diamine
CID 90264682
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 59450971
3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 176998783
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 68677666
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
2-N-[(1S,5R)-8-(2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 59451134
3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159660312
2-N-[(1S,5R)-8-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine
CID 118647581
3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382
trans-(1S,3S)-3-(2-aminoanilino)cyclohexan-1-ol
CID 139447618

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).