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

C17H23F2NO5 — CID 176953045

IUPACtert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H23F2NO5/c1-17(2,3)25-16(22)24-13-9-20-12(14(13)21)8-10-4-6-11(7-5-10)23-15(18)19/h4-7,12-15,20-21H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyORDZCXFDPGEAKQ-RDBSUJKOSA-N
MW359.37 g/mol
LogP2.48
Rot. Bonds5

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

tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate (PubChem CID 176953045) has the molecular formula C17H23F2NO5 and a molecular weight of 359.37 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
PubChem CID176953045
Molecular FormulaC17H23F2NO5
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Nametert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H23F2NO5/c1-17(2,3)25-16(22)24-13-9-20-12(14(13)21)8-10-4-6-11(7-5-10)23-15(18)19/h4-7,12-15,20-21H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyORDZCXFDPGEAKQ-RDBSUJKOSA-N
XLogP2.48
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952462
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
[(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 [(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
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
2-[4-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109978
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
2-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxycyclohex-3-en-1-one
CID 175942612

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate (CID 176953045) is tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)F)cc2)[C@@H]1O.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
The InChIKey is ORDZCXFDPGEAKQ-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H23F2NO5/c1-17(2,3)25-16(22)24-13-9-20-12(14(13)21)8-10-4-6-11(7-5-10)23-15(18)19/h4-7,12-15,20-21H,8-9H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate has a molecular weight of 359.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176953045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).