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

C28H31F3N4O5 — CID 176952626

IUPACtert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1
InChIInChI=1S/C28H31F3N4O5/c1-28(2,3)40-27(37)38-23-15-32-22(24(23)39-26(36)33-13-18-5-4-6-21(29)11-18)12-17-7-9-19(10-8-17)20-14-34-35(16-20)25(30)31/h4-11,14,16,22-25,32H,12-13,15H2,1-3H3,(H,33,36)/t22-,23+,24+/m1/s1
InChIKeyOAJJZDZXAXQDQA-SGNDLWITSA-N
MW560.57 g/mol
LogP5.21
Rot. Bonds8

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

tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate (PubChem CID 176952626) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
PubChem CID176952626
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Nametert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1
InChIInChI=1S/C28H31F3N4O5/c1-28(2,3)40-27(37)38-23-15-32-22(24(23)39-26(36)33-13-18-5-4-6-21(29)11-18)12-17-7-9-19(10-8-17)20-14-34-35(16-20)25(30)31/h4-11,14,16,22-25,32H,12-13,15H2,1-3H3,(H,33,36)/t22-,23+,24+/m1/s1
InChIKeyOAJJZDZXAXQDQA-SGNDLWITSA-N
XLogP5.21
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate (CID 176952626) is tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1OC(=O)NCc1cccc(F)c1.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The InChIKey is OAJJZDZXAXQDQA-SGNDLWITSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-28(2,3)40-27(37)38-23-15-32-22(24(23)39-26(36)33-13-18-5-4-6-21(29)11-18)12-17-7-9-19(10-8-17)20-14-34-35(16-20)25(30)31/h4-11,14,16,22-25,32H,12-13,15H2,1-3H3,(H,33,36)/t22-,23+,24+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate has a molecular weight of 560.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).