tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C17H22F3NO2 — CID 50905469

IUPACtert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-9-5-8-14(21)11-12-6-4-7-13(10-12)17(18,19)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCQQYUCUIHLBSMV-AWEZNQCLSA-N
MW329.36 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 50905469) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID50905469
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-9-5-8-14(21)11-12-6-4-7-13(10-12)17(18,19)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCQQYUCUIHLBSMV-AWEZNQCLSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893817
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 86588701

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 50905469) is tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CQQYUCUIHLBSMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-16(2,3)23-15(22)21-9-5-8-14(21)11-12-6-4-7-13(10-12)17(18,19)20/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50905469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).