tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C20H27F3N2O3 — CID 156694625

IUPACtert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCCN(C)C(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27F3N2O3/c1-6-24(5)17(26)16-11-14(12-25(16)18(27)28-19(2,3)4)13-7-9-15(10-8-13)20(21,22)23/h7-10,14,16H,6,11-12H2,1-5H3/t14?,16-/m0/s1
InChIKeyYZMLJVMFHZBOMU-WMCAAGNKSA-N
MW400.44 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 156694625) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID156694625
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCCN(C)C(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27F3N2O3/c1-6-24(5)17(26)16-11-14(12-25(16)18(27)28-19(2,3)4)13-7-9-15(10-8-13)20(21,22)23/h7-10,14,16H,6,11-12H2,1-5H3/t14?,16-/m0/s1
InChIKeyYZMLJVMFHZBOMU-WMCAAGNKSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694635
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144912716
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 119039832

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 156694625) is tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CCN(C)C(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is YZMLJVMFHZBOMU-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-6-24(5)17(26)16-11-14(12-25(16)18(27)28-19(2,3)4)13-7-9-15(10-8-13)20(21,22)23/h7-10,14,16H,6,11-12H2,1-5H3/t14?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[ethyl(methyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156694625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).