tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate

C21H30F3N3O4 — CID 146402323

IUPACtert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O4/c1-13-10-27(18(29)31-19(2,3)4)11-15(13)26-17(28)20(5,6)12-30-16-14(21(22,23)24)8-7-9-25-16/h7-9,13,15H,10-12H2,1-6H3,(H,26,28)/t13-,15-/m1/s1
InChIKeyNPMUWEDSHPOUKO-UKRRQHHQSA-N
MW445.48 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 146402323) has the molecular formula C21H30F3N3O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID146402323
Molecular FormulaC21H30F3N3O4
Molecular Weight445.48 g/mol
Exact Mass445.22
IUPAC Nametert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O4/c1-13-10-27(18(29)31-19(2,3)4)11-15(13)26-17(28)20(5,6)12-30-16-14(21(22,23)24)8-7-9-25-16/h7-9,13,15H,10-12H2,1-6H3,(H,26,28)/t13-,15-/m1/s1
InChIKeyNPMUWEDSHPOUKO-UKRRQHHQSA-N
XLogP3.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146401832
tert-butyl 7-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-5-azaspiro[2.4]heptane-5-carboxylate
CID 146401922
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
2,2-dimethyl-N-[(3S,4R)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;2,2-dimethyl-N-[(3R,4S)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 162010496
N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 158839234
N-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide;N-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 159572753
2,2-dimethyl-N-[(3R,4S)-1-methyl-3-propan-2-ylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402182
2,2-dimethyl-N-[(4S)-1-methyl-3-propan-2-ylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146424085
2,2-dimethyl-N-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402091
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
CID 146401909
N-(4,4-difluoropyrrolidin-3-yl)-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402376
2,2-dimethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate (CID 146402323) is tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)C(C)(C)COc1ncccc1C(F)(F)F.
What is the InChIKey of tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NPMUWEDSHPOUKO-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H30F3N3O4/c1-13-10-27(18(29)31-19(2,3)4)11-15(13)26-17(28)20(5,6)12-30-16-14(21(22,23)24)8-7-9-25-16/h7-9,13,15H,10-12H2,1-6H3,(H,26,28)/t13-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146402323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).