tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate

C19H27F3N2O4 — CID 146233672

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(27)24-11-14(25)10-15(24)16(26)23-9-8-12-4-6-13(7-5-12)19(20,21)22/h4-7,14-16,23,25-26H,8-11H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyVYBPJPCSZBCHNI-KSCSMHSMSA-N
MW404.43 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 146233672) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID146233672
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(27)24-11-14(25)10-15(24)16(26)23-9-8-12-4-6-13(7-5-12)19(20,21)22/h4-7,14-16,23,25-26H,8-11H2,1-3H3/t14-,15-,16?/m0/s1
InChIKeyVYBPJPCSZBCHNI-KSCSMHSMSA-N
XLogP2.53
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N1-tert Butoxycarbonyl-2,2-difluoro-3-hydroxy-5-phenyl-1,4-pentanediamine
CID 14720031
1-[(2S, 3S)-3-[(N-tert-Butoxycarbonyl-L-valinyl)amino]-2-hydroxy-4-phenylbutyl]-(2S)-2-(trifluoromethyl)pyrrolidine
CID 57166654
tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57318776
tert-butyl 2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 57486699
tert-butyl 2-[(1S,2S)-2-amino-3-(3-fluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 57486701
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 57486728
tert-butyl 2-[(1S,2S)-2-amino-1-hydroxy-3-phenylpropyl]-4-fluoropyrrolidine-1-carboxylate
CID 57486729
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-hydroxybutan-2-yl]carbamate
CID 57512211
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-hydroxybutan-2-yl]carbamate
CID 57512212
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S,4R)-2-(hydroxymethyl)-4-(methylamino)pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 57560794
tert-Butyl (2S,3S)-1-hydroxy-4-methoxy-3-(4-(trifluoromethyl)phenyl)-butan-2-ylcarbamate
CID 57634185
tert-butyl (2S,3S)-3-hydroxy-1-(4-(trifluoromethyl)phenyl)butan-2-ylcarbamate
CID 57634188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate (CID 146233672) is tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(O)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VYBPJPCSZBCHNI-KSCSMHSMSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(27)24-11-14(25)10-15(24)16(26)23-9-8-12-4-6-13(7-5-12)19(20,21)22/h4-7,14-16,23,25-26H,8-11H2,1-3H3/t14-,15-,16?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146233672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).