tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C37H54F2N2O7 — CID 157344043

IUPACtert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO.CCCc1cc(F)ccc1C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO3.C18H26FNO4/c1-5-7-13-12-14(20)9-10-15(13)17(22)16-8-6-11-21(16)18(23)24-19(2,3)4;1-18(2,3)24-17(23)20-9-4-5-15(20)16(22)14-7-6-13(19)11-12(14)8-10-21/h9-10,12,16-17,22H,5-8,11H2,1-4H3;6-7,11,15-16,21-22H,4-5,8-10H2,1-3H3/t16-,17?;15-,16?/m00/s1
InChIKeyBGSYQYGXMIMYHS-FTXUVDCMSA-N
MW676.84 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 157344043) has the molecular formula C37H54F2N2O7 and a molecular weight of 676.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID157344043
Molecular FormulaC37H54F2N2O7
Molecular Weight676.84 g/mol
Exact Mass676.39
IUPAC Nametert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO.CCCc1cc(F)ccc1C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO3.C18H26FNO4/c1-5-7-13-12-14(20)9-10-15(13)17(22)16-8-6-11-21(16)18(23)24-19(2,3)4;1-18(2,3)24-17(23)20-9-4-5-15(20)16(22)14-7-6-13(19)11-12(14)8-10-21/h9-10,12,16-17,22H,5-8,11H2,1-4H3;6-7,11,15-16,21-22H,4-5,8-10H2,1-3H3/t16-,17?;15-,16?/m00/s1
InChIKeyBGSYQYGXMIMYHS-FTXUVDCMSA-N
XLogP7.00
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 140761526
tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
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CID 142310462
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CID 175344091
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
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CID 102477716
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
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CID 134282138
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
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CID 142698275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 157344043) is tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO.CCCc1cc(F)ccc1C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BGSYQYGXMIMYHS-FTXUVDCMSA-N. The full InChI is InChI=1S/C19H28FNO3.C18H26FNO4/c1-5-7-13-12-14(20)9-10-15(13)17(22)16-8-6-11-21(16)18(23)24-19(2,3)4;1-18(2,3)24-17(23)20-9-4-5-15(20)16(22)14-7-6-13(19)11-12(14)8-10-21/h9-10,12,16-17,22H,5-8,11H2,1-4H3;6-7,11,15-16,21-22H,4-5,8-10H2,1-3H3/t16-,17?;15-,16?/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 676.84 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157344043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).