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

C22H33NO4 — CID 134905839

IUPACmethyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)C(C)(C)OC1(C)C
InChIInChI=1S/C22H33NO4/c1-15(13-19(24)26-7)16(2)20(25)23-18(14-17-11-9-8-10-12-17)21(3,4)27-22(23,5)6/h8-12,15-16,18H,13-14H2,1-7H3/t15-,16-,18+/m1/s1
InChIKeyVJKGRIQKKBOQMT-NUJGCVRESA-N
MW375.51 g/mol
LogP3.81
Rot. Bonds6

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

methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (PubChem CID 134905839) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
PubChem CID134905839
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namemethyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)C(C)(C)OC1(C)C
InChIInChI=1S/C22H33NO4/c1-15(13-19(24)26-7)16(2)20(25)23-18(14-17-11-9-8-10-12-17)21(3,4)27-22(23,5)6/h8-12,15-16,18H,13-14H2,1-7H3/t15-,16-,18+/m1/s1
InChIKeyVJKGRIQKKBOQMT-NUJGCVRESA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate 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
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
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
1-O-tert-butyl 3-O-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate
CID 168290958
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
rac-(2R,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 45024438

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The IUPAC name of methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (CID 134905839) is methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is COC(=O)C[C@@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)C(C)(C)OC1(C)C.
What is the InChIKey of methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
The InChIKey is VJKGRIQKKBOQMT-NUJGCVRESA-N. The full InChI is InChI=1S/C22H33NO4/c1-15(13-19(24)26-7)16(2)20(25)23-18(14-17-11-9-8-10-12-17)21(3,4)27-22(23,5)6/h8-12,15-16,18H,13-14H2,1-7H3/t15-,16-,18+/m1/s1.
What are the key properties of methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?
methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate has a molecular weight of 375.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 134905839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).