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

C21H29F3N2O3 — CID 86609373

IUPACtert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)[C@@H]2CCOC2)C1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)25-10-8-16(13-25)26(17-9-11-28-14-17)12-15-6-4-5-7-18(15)21(22,23)24/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyUEJAHMJFGJPIIR-DLBZAZTESA-N
MW414.47 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 86609373) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
PubChem CID86609373
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Nametert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)[C@@H]2CCOC2)C1
InChIInChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)25-10-8-16(13-25)26(17-9-11-28-14-17)12-15-6-4-5-7-18(15)21(22,23)24/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyUEJAHMJFGJPIIR-DLBZAZTESA-N
XLogP4.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
3-[2-[4-[(2-Methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53583008
(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
Tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 134960979
3-Ethyl-8-[5-fluoro-2-(trifluoromethyl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70732649
3-[2-[2-(3-Fluorophenyl)-4-methylpyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 71988855
(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 164632469
(4R,5S)-3-benzyl-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998257
1-benzyl-3-(N-BOC-N-(2-fluoroethyl)amino)pyrrolidine
CID 19691421
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 57164663
5-Hexyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59580302

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (CID 86609373) is tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)[C@@H]2CCOC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is UEJAHMJFGJPIIR-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-20(2,3)29-19(27)25-10-8-16(13-25)26(17-9-11-28-14-17)12-15-6-4-5-7-18(15)21(22,23)24/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86609373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).