tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate

C23H32N2O4 — CID 46176902

IUPACtert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)C[C@H]1C[C@H]([C@@H]2CC(Cc3ccccc3)=NO2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-15(2)11-18-14-19(21(26)25(18)22(27)28-23(3,4)5)20-13-17(24-29-20)12-16-9-7-6-8-10-16/h6-10,15,18-20H,11-14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyUBIJIBZLSZCYME-ZCNNSNEGSA-N
MW400.52 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 46176902) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID46176902
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)C[C@H]1C[C@H]([C@@H]2CC(Cc3ccccc3)=NO2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-15(2)11-18-14-19(21(26)25(18)22(27)28-23(3,4)5)20-13-17(24-29-20)12-16-9-7-6-8-10-16/h6-10,15,18-20H,11-14H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyUBIJIBZLSZCYME-ZCNNSNEGSA-N
XLogP4.57
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-[(5R)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176917
tert-butyl (3S,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 139247494
(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 25148731
Oxazolidin-2-one, N-[(3-mesityl-5-methyl-2-isoxazoline)-4-carbonyl]-, (E)-
CID 611827
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 11257444
tert-butyl (2R,3S,4R)-4-benzyl-2-(cyclohexylmethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 18655650
tert-butyl (5S)-3-(1-methoxyethyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 58160386
(4S)-4-benzyl-3-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 101225204
5-Butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 101265035
(4S)-4-benzyl-3-[(5R)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 101758597
(4S)-4-benzyl-3-[(5S)-3-(4-heptylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911566
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate (CID 46176902) is tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate is CC(C)C[C@H]1C[C@H]([C@@H]2CC(Cc3ccccc3)=NO2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is UBIJIBZLSZCYME-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-15(2)11-18-14-19(21(26)25(18)22(27)28-23(3,4)5)20-13-17(24-29-20)12-16-9-7-6-8-10-16/h6-10,15,18-20H,11-14H2,1-5H3/t18-,19+,20-/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 46176902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).