tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate

C29H36F2N2O5 — CID 68814464

IUPACtert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@](O)(c3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C29H36F2N2O5/c1-18(34)33-23(14-19-12-21(30)15-22(31)13-19)25(37-28(33,5)6)24-16-29(36,20-10-8-7-9-11-20)17-32(24)26(35)38-27(2,3)4/h7-13,15,23-25,36H,14,16-17H2,1-6H3/t23-,24+,25-,29+/m0/s1
InChIKeyWQUPEGMRHVVMQG-APSVEGKFSA-N
MW530.61 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate (PubChem CID 68814464) has the molecular formula C29H36F2N2O5 and a molecular weight of 530.61 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
PubChem CID68814464
Molecular FormulaC29H36F2N2O5
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Nametert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@](O)(c3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C29H36F2N2O5/c1-18(34)33-23(14-19-12-21(30)15-22(31)13-19)25(37-28(33,5)6)24-16-29(36,20-10-8-7-9-11-20)17-32(24)26(35)38-27(2,3)4/h7-13,15,23-25,36H,14,16-17H2,1-6H3/t23-,24+,25-,29+/m0/s1
InChIKeyWQUPEGMRHVVMQG-APSVEGKFSA-N
XLogP4.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate (CID 68814464) is tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate is CC(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@H]2C[C@](O)(c3ccccc3)CN2C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is WQUPEGMRHVVMQG-APSVEGKFSA-N. The full InChI is InChI=1S/C29H36F2N2O5/c1-18(34)33-23(14-19-12-21(30)15-22(31)13-19)25(37-28(33,5)6)24-16-29(36,20-10-8-7-9-11-20)17-32(24)26(35)38-27(2,3)4/h7-13,15,23-25,36H,14,16-17H2,1-6H3/t23-,24+,25-,29+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68814464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).