tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate

C23H28FNO3 — CID 134282138

IUPACtert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25-14-8-13-19(25)21(26)20(16-9-5-4-6-10-16)17-11-7-12-18(24)15-17/h4-7,9-12,15,19-21,26H,8,13-14H2,1-3H3/t19-,20?,21+/m1/s1
InChIKeyXUSCXABSMNMCRD-TYVLQRECSA-N
MW385.48 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate (PubChem CID 134282138) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
PubChem CID134282138
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Nametert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25-14-8-13-19(25)21(26)20(16-9-5-4-6-10-16)17-11-7-12-18(24)15-17/h4-7,9-12,15,19-21,26H,8,13-14H2,1-3H3/t19-,20?,21+/m1/s1
InChIKeyXUSCXABSMNMCRD-TYVLQRECSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 134314634
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 175178356
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate (CID 134282138) is tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](O)C(c1ccccc1)c1cccc(F)c1.
What is the InChIKey of tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
The InChIKey is XUSCXABSMNMCRD-TYVLQRECSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25-14-8-13-19(25)21(26)20(16-9-5-4-6-10-16)17-11-7-12-18(24)15-17/h4-7,9-12,15,19-21,26H,8,13-14H2,1-3H3/t19-,20?,21+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134282138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).