(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid

C23H30F3N3O4 — CID 67155556

IUPAC(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC2CCCC(C1)C2C1[C@H](Nc2ccc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C23H30F3N3O4/c1-2-33-21(30)15-10-13-4-3-5-14(11-15)19(13)20-17(8-9-29(20)22(31)32)28-18-7-6-16(12-27-18)23(24,25)26/h6-7,12-15,17,19-20H,2-5,8-11H2,1H3,(H,27,28)(H,31,32)/t13?,14?,15?,17-,19?,20?/m1/s1
InChIKeyVBQFAMRVMSUTQJ-WJDGRSQVSA-N
MW469.50 g/mol
LogP4.64
Rot. Bonds5

About (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid

(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67155556) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID67155556
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC2CCCC(C1)C2C1[C@H](Nc2ccc(C(F)(F)F)cn2)CCN1C(=O)O
InChIInChI=1S/C23H30F3N3O4/c1-2-33-21(30)15-10-13-4-3-5-14(11-15)19(13)20-17(8-9-29(20)22(31)32)28-18-7-6-16(12-27-18)23(24,25)26/h6-7,12-15,17,19-20H,2-5,8-11H2,1H3,(H,27,28)(H,31,32)/t13?,14?,15?,17-,19?,20?/m1/s1
InChIKeyVBQFAMRVMSUTQJ-WJDGRSQVSA-N
XLogP4.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271215
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 77309349
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
N-(2-ethylsulfanylcyclopentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 103804882
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66032182
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
2,6-dimethoxy-N-[(2S)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide
CID 118326054

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid (CID 67155556) is (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid is CCOC(=O)C1CC2CCCC(C1)C2C1[C@H](Nc2ccc(C(F)(F)F)cn2)CCN1C(=O)O.
What is the InChIKey of (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is VBQFAMRVMSUTQJ-WJDGRSQVSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-2-33-21(30)15-10-13-4-3-5-14(11-15)19(13)20-17(8-9-29(20)22(31)32)28-18-7-6-16(12-27-18)23(24,25)26/h6-7,12-15,17,19-20H,2-5,8-11H2,1H3,(H,27,28)(H,31,32)/t13?,14?,15?,17-,19?,20?/m1/s1.
What are the key properties of (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).