(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C21H28F3N3O2 — CID 58254871

IUPAC(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H28F3N3O2/c1-13-9-14-3-2-4-15(10-13)19(14)29-20(28)27-8-7-17(12-27)26-18-6-5-16(11-25-18)21(22,23)24/h5-6,11,13-15,17,19H,2-4,7-10,12H2,1H3,(H,25,26)/t13?,14?,15?,17-,19?/m1/s1
InChIKeyHSYLPXPULZUVMC-MUGCCGGLSA-N
MW411.47 g/mol
LogP4.94
Rot. Bonds3

About (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58254871) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID58254871
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H28F3N3O2/c1-13-9-14-3-2-4-15(10-13)19(14)29-20(28)27-8-7-17(12-27)26-18-6-5-16(11-25-18)21(22,23)24/h5-6,11,13-15,17,19H,2-4,7-10,12H2,1H3,(H,25,26)/t13?,14?,15?,17-,19?/m1/s1
InChIKeyHSYLPXPULZUVMC-MUGCCGGLSA-N
XLogP4.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(R)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52940895
(S)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52942119
(S)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52947710
(R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52948925
(R)-3-(4-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52940907
3-benzhydryl-1-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl]urea
CID 99874850
3-Cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733679
2-(3-Methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6734400
3-Phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6735058
2-Phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6735993
4-Phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6736695
2-methylpropyl N-[(3R)-1-[6-(2-fluorophenyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 16097287

Frequently Asked Questions

What is the IUPAC name of (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58254871) is (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HSYLPXPULZUVMC-MUGCCGGLSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-13-9-14-3-2-4-15(10-13)19(14)29-20(28)27-8-7-17(12-27)26-18-6-5-16(11-25-18)21(22,23)24/h5-6,11,13-15,17,19H,2-4,7-10,12H2,1H3,(H,25,26)/t13?,14?,15?,17-,19?/m1/s1.
What are the key properties of (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).