methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate

C22H23NO6 — CID 11188683

IUPACmethyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate
SMILESCOC(=O)[C@@H](CC(OC(C)=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO6/c1-15(24)29-20(13-18(21(25)27-2)16-9-5-3-6-10-16)23-19(14-28-22(23)26)17-11-7-4-8-12-17/h3-12,18-20H,13-14H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyKLLZCWVWQSJNHZ-NFBCFJMWSA-N
MW397.43 g/mol
LogP3.42
Rot. Bonds7

About methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate

methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate (PubChem CID 11188683) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate
PubChem CID11188683
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate
SMILESCOC(=O)[C@@H](CC(OC(C)=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO6/c1-15(24)29-20(13-18(21(25)27-2)16-9-5-3-6-10-16)23-19(14-28-22(23)26)17-11-7-4-8-12-17/h3-12,18-20H,13-14H2,1-2H3/t18-,19-,20?/m0/s1
InChIKeyKLLZCWVWQSJNHZ-NFBCFJMWSA-N
XLogP3.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylacetic acid
CID 134870683
(4S)-3-[(3R)-4-methyl-3-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 163564616
1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
CID 90662562
methyl 4-amino-2-phenylpentanoate
CID 57041145
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxyethyl]-1,3-oxazolidin-2-one
CID 134936571
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(3S)-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylbutanenitrile
CID 170640420
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
(4R)-3-[(2S)-1-nitropropan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 100948483
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate?
The IUPAC name of methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate (CID 11188683) is methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate.
What is the SMILES notation for methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate?
The canonical SMILES for methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate is COC(=O)[C@@H](CC(OC(C)=O)N1C(=O)OC[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate?
The InChIKey is KLLZCWVWQSJNHZ-NFBCFJMWSA-N. The full InChI is InChI=1S/C22H23NO6/c1-15(24)29-20(13-18(21(25)27-2)16-9-5-3-6-10-16)23-19(14-28-22(23)26)17-11-7-4-8-12-17/h3-12,18-20H,13-14H2,1-2H3/t18-,19-,20?/m0/s1.
What are the key properties of methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate?
methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate has a molecular weight of 397.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate is sourced from PubChem (CID 11188683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).