1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid

C21H29N3O3 — CID 144657561

IUPAC1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CN(c1ccccc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C21H29N3O3/c25-20(23-11-5-10-19(23)21(26)27)14-24(17-8-2-1-3-9-17)18-12-15-6-4-7-16(13-18)22-15/h1-3,8-9,15-16,18-19,22H,4-7,10-14H2,(H,26,27)
InChIKeyVCYDSXTZFKYLMH-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.24
Rot. Bonds5

About 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 144657561) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID144657561
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CN(c1ccccc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C21H29N3O3/c25-20(23-11-5-10-19(23)21(26)27)14-24(17-8-2-1-3-9-17)18-12-15-6-4-7-16(13-18)22-15/h1-3,8-9,15-16,18-19,22H,4-7,10-14H2,(H,26,27)
InChIKeyVCYDSXTZFKYLMH-UHFFFAOYSA-N
XLogP2.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
CID 123509817
(2S)-1-[2-(N-[(2S,4S)-1-cyclohexyl-2-propylpiperidin-4-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
CID 90268866
1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
(2S)-1-[phenyl(piperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90268843
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22809669

Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid (CID 144657561) is 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CN(c1ccccc1)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VCYDSXTZFKYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-20(23-11-5-10-19(23)21(26)27)14-24(17-8-2-1-3-9-17)18-12-15-6-4-7-16(13-18)22-15/h1-3,8-9,15-16,18-19,22H,4-7,10-14H2,(H,26,27).
What are the key properties of 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).