tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H22FNO4 — CID 155930177

IUPACtert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(21)18-8-13(20)14(12(18)9-19)10-4-6-11(17)7-5-10/h4-7,12-14,19-20H,8-9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyBALRLSDOHJAHCM-IHRRRGAJSA-N
MW311.35 g/mol
LogP1.88
Rot. Bonds2

About tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 155930177) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID155930177
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nametert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(21)18-8-13(20)14(12(18)9-19)10-4-6-11(17)7-5-10/h4-7,12-14,19-20H,8-9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyBALRLSDOHJAHCM-IHRRRGAJSA-N
XLogP1.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456720
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456747
3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
CID 122189543
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-8-(4-phenylphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145964534
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-11-(4-phenylphenyl)undec-10-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145965363
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-10-(4-phenylphenyl)dec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145975865
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10018204
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
Tert-butyl 3-(2,3-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403422
Tert-butyl 3-(3,4-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67405004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 155930177) is tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](c2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BALRLSDOHJAHCM-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2,3)22-15(21)18-8-13(20)14(12(18)9-19)10-4-6-11(17)7-5-10/h4-7,12-14,19-20H,8-9H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-3-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155930177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).