benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C21H22F3NO6S — CID 156773998

IUPACbenzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22F3NO6S/c1-32(27,28)30-14-17-11-19(31-18-9-7-16(8-10-18)21(22,23)24)12-25(17)20(26)29-13-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyGMFZDDACCLWJKM-HKUYNNGSSA-N
MW473.47 g/mol
LogP3.84
Rot. Bonds7

About benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 156773998) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID156773998
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC Namebenzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22F3NO6S/c1-32(27,28)30-14-17-11-19(31-18-9-7-16(8-10-18)21(22,23)24)12-25(17)20(26)29-13-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyGMFZDDACCLWJKM-HKUYNNGSSA-N
XLogP3.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57247090
methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 57135918
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 157435768

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 156773998) is benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is GMFZDDACCLWJKM-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-32(27,28)30-14-17-11-19(31-18-9-7-16(8-10-18)21(22,23)24)12-25(17)20(26)29-13-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 473.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156773998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).