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

C36H40N2O5 — CID 70222397

IUPACtert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C36H40N2O5/c1-35(2,3)43-34(40)30(23-33(39)37-38-29(24-41-36(38,4)5)22-25-12-8-6-9-13-25)32-21-20-31(42-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3,(H,37,39)/t29-,30?/m0/s1
InChIKeyUTMZWQUCLXKGJN-UFXYQILXSA-N
MW580.73 g/mol
LogP7.14
Rot. Bonds9

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

tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate (PubChem CID 70222397) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate
PubChem CID70222397
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Nametert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C36H40N2O5/c1-35(2,3)43-34(40)30(23-33(39)37-38-29(24-41-36(38,4)5)22-25-12-8-6-9-13-25)32-21-20-31(42-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3,(H,37,39)/t29-,30?/m0/s1
InChIKeyUTMZWQUCLXKGJN-UFXYQILXSA-N
XLogP7.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate
CID 18380385
1-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-[5-(4-phenylphenyl)furan-2-yl]ethane-1,2-dione
CID 18380414
1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-[5-(4-phenylphenyl)furan-2-yl]ethanone
CID 18341262
ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate
CID 54056950
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
N'-[2-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethyl]oxamide
CID 174407433
tert-butyl (4S)-4-[(2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59043343
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The IUPAC name of tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate (CID 70222397) is tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The canonical SMILES for tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate is CC(C)(C)OC(=O)C(CC(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate?
The InChIKey is UTMZWQUCLXKGJN-UFXYQILXSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-35(2,3)43-34(40)30(23-33(39)37-38-29(24-41-36(38,4)5)22-25-12-8-6-9-13-25)32-21-20-31(42-32)28-18-16-27(17-19-28)26-14-10-7-11-15-26/h6-21,29-30H,22-24H2,1-5H3,(H,37,39)/t29-,30?/m0/s1.
What are the key properties of tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate?
tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate has a molecular weight of 580.73 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate is sourced from PubChem (CID 70222397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).