methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate

C25H31NO4 — CID 134905560

IUPACmethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C25H31NO4/c1-18(22(16-23(27)29-4)20-13-9-6-10-14-20)24(28)26-21(17-30-25(26,2)3)15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21+,22+/m1/s1
InChIKeyMRLFZAFOMYGGTL-COPCDDAFSA-N
MW409.53 g/mol
LogP4.18
Rot. Bonds7

About methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate

methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate (PubChem CID 134905560) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate
PubChem CID134905560
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C[C@H](c1ccccc1)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C25H31NO4/c1-18(22(16-23(27)29-4)20-13-9-6-10-14-20)24(28)26-21(17-30-25(26,2)3)15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21+,22+/m1/s1
InChIKeyMRLFZAFOMYGGTL-COPCDDAFSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate with MolForge

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
5-Morpholin-4-yl-5-oxo-3-phenylpentanoic acid
CID 2812803
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
Methyl 5-(diisopropylamino)-5-oxo-3,4-diphenylpentanoate
CID 12653729
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Ethyl 5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 3146745
5-[[Methyl(propan-2-yl)amino]methyl]-3,3-diphenyloxolan-2-one
CID 9996313
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
3-(Morpholine-4-carbonyl)-2,4-diphenyl-cyclobutanecarboxylic acid methyl ester
CID 646595
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397916

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate?
The IUPAC name of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate (CID 134905560) is methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate.
What is the SMILES notation for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate?
The canonical SMILES for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate is COC(=O)C[C@H](c1ccccc1)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1(C)C.
What is the InChIKey of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate?
The InChIKey is MRLFZAFOMYGGTL-COPCDDAFSA-N. The full InChI is InChI=1S/C25H31NO4/c1-18(22(16-23(27)29-4)20-13-9-6-10-14-20)24(28)26-21(17-30-25(26,2)3)15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3/t18-,21+,22+/m1/s1.
What are the key properties of methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate?
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate has a molecular weight of 409.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 134905560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).