tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate

C26H33F2NO3 — CID 71173871

IUPACtert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33F2NO3/c1-18(13-20-14-21(27)16-22(28)15-20)24(31-17-19-9-6-5-7-10-19)23-11-8-12-29(23)25(30)32-26(2,3)4/h5-7,9-10,14-16,18,23-24H,8,11-13,17H2,1-4H3/t18-,23-,24-/m0/s1
InChIKeySSOZMGTWRRZKIH-NWVWQQAFSA-N
MW445.55 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate (PubChem CID 71173871) has the molecular formula C26H33F2NO3 and a molecular weight of 445.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
PubChem CID71173871
Molecular FormulaC26H33F2NO3
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Nametert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33F2NO3/c1-18(13-20-14-21(27)16-22(28)15-20)24(31-17-19-9-6-5-7-10-19)23-11-8-12-29(23)25(30)32-26(2,3)4/h5-7,9-10,14-16,18,23-24H,8,11-13,17H2,1-4H3/t18-,23-,24-/m0/s1
InChIKeySSOZMGTWRRZKIH-NWVWQQAFSA-N
XLogP6.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate (CID 71173871) is tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate is C[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is SSOZMGTWRRZKIH-NWVWQQAFSA-N. The full InChI is InChI=1S/C26H33F2NO3/c1-18(13-20-14-21(27)16-22(28)15-20)24(31-17-19-9-6-5-7-10-19)23-11-8-12-29(23)25(30)32-26(2,3)4/h5-7,9-10,14-16,18,23-24H,8,11-13,17H2,1-4H3/t18-,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S)-3-(3,5-difluorophenyl)-2-methyl-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71173871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).