tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate

C32H39NO4 — CID 59065921

IUPACtert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)C(C(=O)OC(C)(C)C)N1C(C(c2ccccc2)c2ccccc2)OC[C@@H]1c1ccccc1
InChIInChI=1S/C32H39NO4/c1-22(2)29(34)28(31(35)37-32(3,4)5)33-26(23-15-9-6-10-16-23)21-36-30(33)27(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-30,34H,21H2,1-5H3/t26-,28?,29+,30?/m1/s1
InChIKeySZWFNAXOIPVGTO-REMPQOJLSA-N
MW501.67 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate

tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate (PubChem CID 59065921) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate
PubChem CID59065921
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Nametert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)C(C(=O)OC(C)(C)C)N1C(C(c2ccccc2)c2ccccc2)OC[C@@H]1c1ccccc1
InChIInChI=1S/C32H39NO4/c1-22(2)29(34)28(31(35)37-32(3,4)5)33-26(23-15-9-6-10-16-23)21-36-30(33)27(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-30,34H,21H2,1-5H3/t26-,28?,29+,30?/m1/s1
InChIKeySZWFNAXOIPVGTO-REMPQOJLSA-N
XLogP5.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate with MolForge

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Related Compounds

ethyl (2R,4R)-2-[(1R)-1-hydroxy-2-methylpropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11077224
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl (2R,4R)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15445289
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
tert-butyl (2S,4S)-2-(2-methylprop-1-enyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15548409
tert-butyl (2R,4R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypent-4-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11766964
tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
CID 134918076
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 101106074
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2S,4R)-2-methyl-4-phenyl-3-propan-2-yl-1,3-oxazolidine
CID 102061324
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate?
The IUPAC name of tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate (CID 59065921) is tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate is CC(C)[C@H](O)C(C(=O)OC(C)(C)C)N1C(C(c2ccccc2)c2ccccc2)OC[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate?
The InChIKey is SZWFNAXOIPVGTO-REMPQOJLSA-N. The full InChI is InChI=1S/C32H39NO4/c1-22(2)29(34)28(31(35)37-32(3,4)5)33-26(23-15-9-6-10-16-23)21-36-30(33)27(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,22,26-30,34H,21H2,1-5H3/t26-,28?,29+,30?/m1/s1.
What are the key properties of tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate?
tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate has a molecular weight of 501.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-[(4S)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 59065921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).