benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate

C20H19F4NO4 — CID 146414629

IUPACbenzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
SMILESO=C(N[C@@]1(c2ccccc2F)COC(C(F)(F)F)[C@H]1CO)OCc1ccccc1
InChIInChI=1S/C20H19F4NO4/c21-16-9-5-4-8-14(16)19(12-29-17(15(19)10-26)20(22,23)24)25-18(27)28-11-13-6-2-1-3-7-13/h1-9,15,17,26H,10-12H2,(H,25,27)/t15-,17?,19-/m1/s1
InChIKeyCGISRERFHMTHHL-WUKPUPCQSA-N
MW413.37 g/mol
LogP3.52
Rot. Bonds5

About benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate

benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate (PubChem CID 146414629) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
PubChem CID146414629
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Namebenzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
SMILESO=C(N[C@@]1(c2ccccc2F)COC(C(F)(F)F)[C@H]1CO)OCc1ccccc1
InChIInChI=1S/C20H19F4NO4/c21-16-9-5-4-8-14(16)19(12-29-17(15(19)10-26)20(22,23)24)25-18(27)28-11-13-6-2-1-3-7-13/h1-9,15,17,26H,10-12H2,(H,25,27)/t15-,17?,19-/m1/s1
InChIKeyCGISRERFHMTHHL-WUKPUPCQSA-N
XLogP3.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
[(2S,3R,4S)-4-amino-4-(2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 66869282
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 77467008
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149890
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
CID 103775196
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate (CID 146414629) is benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate is O=C(N[C@@]1(c2ccccc2F)COC(C(F)(F)F)[C@H]1CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate?
The InChIKey is CGISRERFHMTHHL-WUKPUPCQSA-N. The full InChI is InChI=1S/C20H19F4NO4/c21-16-9-5-4-8-14(16)19(12-29-17(15(19)10-26)20(22,23)24)25-18(27)28-11-13-6-2-1-3-7-13/h1-9,15,17,26H,10-12H2,(H,25,27)/t15-,17?,19-/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate?
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate has a molecular weight of 413.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 146414629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).