tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate

C26H30F2N2O5 — CID 70790268

IUPACtert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H30F2N2O5/c1-26(2,3)35-25(32)30-14-20(33-15-16-7-5-4-6-8-16)13-22(30)23-21(29-24(31)34-23)11-17-9-18(27)12-19(28)10-17/h4-10,12,20-23H,11,13-15H2,1-3H3,(H,29,31)/t20-,21+,22+,23+/m1/s1
InChIKeyGRBQGPVPAJJZIQ-LDVJMBRRSA-N
MW488.53 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 70790268) has the molecular formula C26H30F2N2O5 and a molecular weight of 488.53 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID70790268
Molecular FormulaC26H30F2N2O5
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Nametert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H30F2N2O5/c1-26(2,3)35-25(32)30-14-20(33-15-16-7-5-4-6-8-16)13-22(30)23-21(29-24(31)34-23)11-17-9-18(27)12-19(28)10-17/h4-10,12,20-23H,11,13-15H2,1-3H3,(H,29,31)/t20-,21+,22+,23+/m1/s1
InChIKeyGRBQGPVPAJJZIQ-LDVJMBRRSA-N
XLogP4.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 70790268) is tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is GRBQGPVPAJJZIQ-LDVJMBRRSA-N. The full InChI is InChI=1S/C26H30F2N2O5/c1-26(2,3)35-25(32)30-14-20(33-15-16-7-5-4-6-8-16)13-22(30)23-21(29-24(31)34-23)11-17-9-18(27)12-19(28)10-17/h4-10,12,20-23H,11,13-15H2,1-3H3,(H,29,31)/t20-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70790268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).