tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate

C26H31F3N2O5 — CID 176952741

IUPACtert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1CN[C@H](Cc2ccc(C(C)(F)F)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1
InChIInChI=1S/C26H31F3N2O5/c1-25(2,3)36-24(33)34-21-15-30-20(13-16-8-10-18(11-9-16)26(4,28)29)22(21)35-23(32)31-14-17-6-5-7-19(27)12-17/h5-12,20-22,30H,13-15H2,1-4H3,(H,31,32)/t20-,21?,22+/m1/s1
InChIKeyZTIWDDOWWDKENY-QFMSAKRMSA-N
MW508.54 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate

tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate (PubChem CID 176952741) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
PubChem CID176952741
Molecular FormulaC26H31F3N2O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC Nametert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1CN[C@H](Cc2ccc(C(C)(F)F)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1
InChIInChI=1S/C26H31F3N2O5/c1-25(2,3)36-24(33)34-21-15-30-20(13-16-8-10-18(11-9-16)26(4,28)29)22(21)35-23(32)31-14-17-6-5-7-19(27)12-17/h5-12,20-22,30H,13-15H2,1-4H3,(H,31,32)/t20-,21?,22+/m1/s1
InChIKeyZTIWDDOWWDKENY-QFMSAKRMSA-N
XLogP5.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952140
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 176953023
tert-butyl N-[[5-[(3-fluorophenyl)methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995210
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952462

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate (CID 176952741) is tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)OC1CN[C@H](Cc2ccc(C(C)(F)F)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1.
What is the InChIKey of tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The InChIKey is ZTIWDDOWWDKENY-QFMSAKRMSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-25(2,3)36-24(33)34-21-15-30-20(13-16-8-10-18(11-9-16)26(4,28)29)22(21)35-23(32)31-14-17-6-5-7-19(27)12-17/h5-12,20-22,30H,13-15H2,1-4H3,(H,31,32)/t20-,21?,22+/m1/s1.
What are the key properties of tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate has a molecular weight of 508.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4S,5R)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).