methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate

C24H25NO5 — CID 12007575

IUPACmethyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
SMILESC=C(C[C@H](C)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H25NO5/c1-16(14-17(2)23(27)29-3)22(26)25-20(15-30-24(25)28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-21H,2,14-15H2,1,3H3/t16-,20-/m0/s1
InChIKeyUAQZSTILJVTVAI-JXFKEZNVSA-N
MW407.47 g/mol
LogP3.92
Rot. Bonds7

About methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate

methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate (PubChem CID 12007575) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
PubChem CID12007575
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
SMILESC=C(C[C@H](C)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H25NO5/c1-16(14-17(2)23(27)29-3)22(26)25-20(15-30-24(25)28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-21H,2,14-15H2,1,3H3/t16-,20-/m0/s1
InChIKeyUAQZSTILJVTVAI-JXFKEZNVSA-N
XLogP3.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
methyl (3S,4S,5R)-3-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhexanoate
CID 10626600
(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione
CID 135840157
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-4-benzhydryl-3-(3-methylidenecyclohexanecarbonyl)-1,3-oxazolidin-2-one
CID 11291807
(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
CID 102516314
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate (CID 12007575) is methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate is C=C(C[C@H](C)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate?
The InChIKey is UAQZSTILJVTVAI-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H25NO5/c1-16(14-17(2)23(27)29-3)22(26)25-20(15-30-24(25)28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,20-21H,2,14-15H2,1,3H3/t16-,20-/m0/s1.
What are the key properties of methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate?
methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate has a molecular weight of 407.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate is sourced from PubChem (CID 12007575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).