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

C20H25F2N3O4 — CID 176952960

IUPACtert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1O
InChIInChI=1S/C20H25F2N3O4/c1-20(2,3)29-19(27)28-16-10-23-15(17(16)26)8-12-4-6-13(7-5-12)14-9-24-25(11-14)18(21)22/h4-7,9,11,15-18,23,26H,8,10H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyICXAXFPNYVFLON-IKGGRYGDSA-N
MW409.43 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate (PubChem CID 176952960) has the molecular formula C20H25F2N3O4 and a molecular weight of 409.43 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
PubChem CID176952960
Molecular FormulaC20H25F2N3O4
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Nametert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1O
InChIInChI=1S/C20H25F2N3O4/c1-20(2,3)29-19(27)28-16-10-23-15(17(16)26)8-12-4-6-13(7-5-12)14-9-24-25(11-14)18(21)22/h4-7,9,11,15-18,23,26H,8,10H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyICXAXFPNYVFLON-IKGGRYGDSA-N
XLogP3.14
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol
CID 71694044
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
CID 166457252
(4R,5S,7R,8R,9S,10R)-4-amino-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
CID 166457452
[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[(3-fluorophenyl)methyl]carbamate
CID 176241874
[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(2S)-pyrrolidin-2-yl]ethyl]carbamate
CID 176242023
tert-butyl (2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 176242330
[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 176242341
tert-butyl (2R,3S,4S)-3-acetyloxy-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 176242467
[(2R,3S,4S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] acetate
CID 176952371
tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952626
[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 176952735

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate (CID 176952960) is tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(-c3cnn(C(F)F)c3)cc2)[C@@H]1O.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The InChIKey is ICXAXFPNYVFLON-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H25F2N3O4/c1-20(2,3)29-19(27)28-16-10-23-15(17(16)26)8-12-4-6-13(7-5-12)14-9-24-25(11-14)18(21)22/h4-7,9,11,15-18,23,26H,8,10H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate has a molecular weight of 409.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxypyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).