ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate

C28H33NO6 — CID 71734648

IUPACethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C
InChIInChI=1S/C28H33NO6/c1-5-33-26(31)28(16-20-12-8-6-9-13-20)19(4)23(24(35-28)21-14-10-7-11-15-21)25(30)29-22(18(2)3)17-34-27(29)32/h6-15,18-19,22-24H,5,16-17H2,1-4H3/t19-,22+,23-,24-,28-/m0/s1
InChIKeyCJIJYJXVIQZQHO-MSLWPKJASA-N
MW479.57 g/mol
LogP4.56
Rot. Bonds7

About ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate

ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate (PubChem CID 71734648) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
PubChem CID71734648
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nameethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C
InChIInChI=1S/C28H33NO6/c1-5-33-26(31)28(16-20-12-8-6-9-13-20)19(4)23(24(35-28)21-14-10-7-11-15-21)25(30)29-22(18(2)3)17-34-27(29)32/h6-15,18-19,22-24H,5,16-17H2,1-4H3/t19-,22+,23-,24-,28-/m0/s1
InChIKeyCJIJYJXVIQZQHO-MSLWPKJASA-N
XLogP4.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate with MolForge

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Related Compounds

(4S)-3-[(2R,3R,4S)-6-oxo-2-phenyl-4-(trifluoromethyl)oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102172049
dimethyl 5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 3647164
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14704818
tert-butyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71733319
ethyl (2S,3S,4S,5R)-2-ethyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734738
methyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734826
(4S)-3-[(2S,3R,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465073
tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833628
benzyl (2S,5S)-4,5-diacetyloxy-2-[(R)-acetyloxy-[(2S,5R)-4-acetyloxy-2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 134969987
tert-butyl 3-benzyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-(2-phenylmethoxyethyl)butanoate
CID 134997423
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate (CID 71734648) is ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)O[C@@H](c2ccccc2)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@@H]1C.
What is the InChIKey of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
The InChIKey is CJIJYJXVIQZQHO-MSLWPKJASA-N. The full InChI is InChI=1S/C28H33NO6/c1-5-33-26(31)28(16-20-12-8-6-9-13-20)19(4)23(24(35-28)21-14-10-7-11-15-21)25(30)29-22(18(2)3)17-34-27(29)32/h6-15,18-19,22-24H,5,16-17H2,1-4H3/t19-,22+,23-,24-,28-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate?
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate is sourced from PubChem (CID 71734648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).