tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate

C28H31NO3 — CID 10938901

IUPACtert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C28H31NO3/c1-28(2,3)32-25(30)19-29-24(21-13-7-4-8-14-21)20-31-27(29)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26-27H,19-20H2,1-3H3/t24-,27+/m0/s1
InChIKeyNNLIKPDAMBMQKH-RPLLCQBOSA-N
MW429.56 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate

tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate (PubChem CID 10938901) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate
PubChem CID10938901
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C28H31NO3/c1-28(2,3)32-25(30)19-29-24(21-13-7-4-8-14-21)20-31-27(29)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26-27H,19-20H2,1-3H3/t24-,27+/m0/s1
InChIKeyNNLIKPDAMBMQKH-RPLLCQBOSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate with MolForge

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Related Compounds

(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
3-Trityl-1,3-oxazolidin-5-one
CID 7107390
1-Benzyl-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 21149919
1-[(1R,2R)-2-(2,2-diphenylethoxy)cyclohexyl]pyrrolidin-3-one
CID 10090129
Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
1-Methyl-2,3-diphenylpyrrolidin-3-yl propanoate
CID 21149891
Ammonium, diethyl(alpha-(hydroxymethyl)benzyl)methyl-, bromide, diphenylacetate
CID 24833116
Pyrrolidinium, 1-benzyl-3-hydroxy-1-methyl-, bromide, alpha-phenylcyclohexaneacetate
CID 24845517
N-Methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-YL]-N-(2-phenylethyl)acetamide
CID 72841935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate (CID 10938901) is tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate is CC(C)(C)OC(=O)CN1[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The InChIKey is NNLIKPDAMBMQKH-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H31NO3/c1-28(2,3)32-25(30)19-29-24(21-13-7-4-8-14-21)20-31-27(29)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26-27H,19-20H2,1-3H3/t24-,27+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate?
tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate has a molecular weight of 429.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate is sourced from PubChem (CID 10938901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).