(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C26H30N2O5 — CID 139911629

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)Oc1cccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H30N2O5/c1-25(2,3)31-19-13-9-12-18(15-19)20-16-21(33-27-20)23(29)28-22(26(4,5)32-24(28)30)14-17-10-7-6-8-11-17/h6-13,15,21-22H,14,16H2,1-5H3/t21-,22-/m0/s1
InChIKeyXNOIWJKUYWUWDP-VXKWHMMOSA-N
MW450.54 g/mol
LogP4.73
Rot. Bonds5

About (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139911629) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139911629
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)Oc1cccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H30N2O5/c1-25(2,3)31-19-13-9-12-18(15-19)20-16-21(33-27-20)23(29)28-22(26(4,5)32-24(28)30)14-17-10-7-6-8-11-17/h6-13,15,21-22H,14,16H2,1-5H3/t21-,22-/m0/s1
InChIKeyXNOIWJKUYWUWDP-VXKWHMMOSA-N
XLogP4.73
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 139911629) is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CC(C)(C)Oc1cccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)c1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is XNOIWJKUYWUWDP-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-25(2,3)31-19-13-9-12-18(15-19)20-16-21(33-27-20)23(29)28-22(26(4,5)32-24(28)30)14-17-10-7-6-8-11-17/h6-13,15,21-22H,14,16H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 450.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139911629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).