benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate

C25H29F3N2O4 — CID 174071919

IUPACbenzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
SMILESCC[C@H]1[C@@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F3N2O4/c1-4-21-22(14-17(2)30(21)24(32)34-16-19-8-6-5-7-9-19)29(23(31)25(26,27)28)15-18-10-12-20(33-3)13-11-18/h5-13,17,21-22H,4,14-16H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyQJWQGXWLATWUIN-WTNAPCKOSA-N
MW478.51 g/mol
LogP5.16
Rot. Bonds7

About benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate

benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate (PubChem CID 174071919) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
PubChem CID174071919
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Namebenzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
SMILESCC[C@H]1[C@@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F3N2O4/c1-4-21-22(14-17(2)30(21)24(32)34-16-19-8-6-5-7-9-19)29(23(31)25(26,27)28)15-18-10-12-20(33-3)13-11-18/h5-13,17,21-22H,4,14-16H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyQJWQGXWLATWUIN-WTNAPCKOSA-N
XLogP5.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
CID 162782286
CID 170520168
CID 170520168
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate (CID 174071919) is benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate is CC[C@H]1[C@@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)C[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QJWQGXWLATWUIN-WTNAPCKOSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-4-21-22(14-17(2)30(21)24(32)34-16-19-8-6-5-7-9-19)29(23(31)25(26,27)28)15-18-10-12-20(33-3)13-11-18/h5-13,17,21-22H,4,14-16H2,1-3H3/t17-,21+,22+/m1/s1.
What are the key properties of benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate?
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174071919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).