tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate

C36H39NO5 — CID 59932728

IUPACtert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C36H39NO5/c1-35(2,3)42-33(38)23-30(34(39)37-29(24-40-36(37,4)5)22-25-12-8-6-9-13-25)32-21-20-31(41-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3/t29-,30-/m0/s1
InChIKeyNXAPPURYQSKZJQ-KYJUHHDHSA-N
MW565.71 g/mol
LogP7.64
Rot. Bonds8

About tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate

tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate (PubChem CID 59932728) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate
PubChem CID59932728
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Nametert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C36H39NO5/c1-35(2,3)42-33(38)23-30(34(39)37-29(24-40-36(37,4)5)22-25-12-8-6-9-13-25)32-21-20-31(41-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3/t29-,30-/m0/s1
InChIKeyNXAPPURYQSKZJQ-KYJUHHDHSA-N
XLogP7.64
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The IUPAC name of tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate (CID 59932728) is tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate is CC(C)(C)OC(=O)C[C@H](C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The InChIKey is NXAPPURYQSKZJQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H39NO5/c1-35(2,3)42-33(38)23-30(34(39)37-29(24-40-36(37,4)5)22-25-12-8-6-9-13-25)32-21-20-31(41-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3/t29-,30-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate?
tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate has a molecular weight of 565.71 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-oxo-3-[5-(4-phenylphenyl)furan-2-yl]butanoate is sourced from PubChem (CID 59932728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).