tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate

C17H22F3NO5 — CID 176952989

IUPACtert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H22F3NO5/c1-16(2,3)26-15(23)24-13-9-21-12(14(13)22)8-10-4-6-11(7-5-10)25-17(18,19)20/h4-7,12-14,21-22H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyFKWBHAYNVOHOLI-RDBSUJKOSA-N
MW377.36 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate (PubChem CID 176952989) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
PubChem CID176952989
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Nametert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C17H22F3NO5/c1-16(2,3)26-15(23)24-13-9-21-12(14(13)22)8-10-4-6-11(7-5-10)25-17(18,19)20/h4-7,12-14,21-22H,8-9H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyFKWBHAYNVOHOLI-RDBSUJKOSA-N
XLogP2.78
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate with MolForge

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Related Compounds

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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
acetic acid;2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 174644977
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
CID 140671161
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate (CID 176952989) is tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1CN[C@H](Cc2ccc(OC(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate?
The InChIKey is FKWBHAYNVOHOLI-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-16(2,3)26-15(23)24-13-9-21-12(14(13)22)8-10-4-6-11(7-5-10)25-17(18,19)20/h4-7,12-14,21-22H,8-9H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate has a molecular weight of 377.36 g/mol, XLogP of 2.78, 4 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)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).