3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid

C25H36N2O3 — CID 90268724

IUPAC3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C25H36N2O3/c28-24(18-25(29)30)27(20-12-7-4-8-13-20)23-16-21-14-9-15-22(17-23)26(21)19-10-5-2-1-3-6-11-19/h4,7-8,12-13,19,21-23H,1-3,5-6,9-11,14-18H2,(H,29,30)/t21-,22+,23?
InChIKeyKQXFIAXWCKSFSC-AIZNXBIQSA-N
MW412.57 g/mol
LogP4.99
Rot. Bonds5

About 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid

3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid (PubChem CID 90268724) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
PubChem CID90268724
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C25H36N2O3/c28-24(18-25(29)30)27(20-12-7-4-8-13-20)23-16-21-14-9-15-22(17-23)26(21)19-10-5-2-1-3-6-11-19/h4,7-8,12-13,19,21-23H,1-3,5-6,9-11,14-18H2,(H,29,30)/t21-,22+,23?
InChIKeyKQXFIAXWCKSFSC-AIZNXBIQSA-N
XLogP4.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic 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

1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
CID 90268770
N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
CID 161087797
N-(2-aminophenyl)-N-[(1S,5R)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 90268864
N-cyclohexyl-N-phenylcarbamoyl chloride
CID 18329458
N-cyclohexyl-2-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-N-phenylacetamide
CID 22251074
4-(N-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)anilino)-N,N-diethylbenzamide
CID 10139424
N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-N-phenylpropanamide
CID 123922608
N-cyclohexyl-2-[2-[2-(N-cyclohexylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
CID 102017753
N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-phenylacetamide
CID 98363739
1-[2-(N-cyclohexylanilino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121628
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-phenylpropanamide
CID 3081002
[2-(N-cyclohexylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772439

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid?
The IUPAC name of 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid (CID 90268724) is 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid is O=C(O)CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1CCCCCCC1.
What is the InChIKey of 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid?
The InChIKey is KQXFIAXWCKSFSC-AIZNXBIQSA-N. The full InChI is InChI=1S/C25H36N2O3/c28-24(18-25(29)30)27(20-12-7-4-8-13-20)23-16-21-14-9-15-22(17-23)26(21)19-10-5-2-1-3-6-11-19/h4,7-8,12-13,19,21-23H,1-3,5-6,9-11,14-18H2,(H,29,30)/t21-,22+,23?.
What are the key properties of 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid?
3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid is sourced from PubChem (CID 90268724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).