benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate

C26H33NO4 — CID 134878045

IUPACbenzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[C@@H](CC(C)=O)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-4-5-14-23(17-19(2)28)25-27(26(29)30-18-21-12-8-6-9-13-21)20(3)24(31-25)22-15-10-7-11-16-22/h6-13,15-16,20,23-25H,4-5,14,17-18H2,1-3H3/t20-,23-,24-,25?/m0/s1
InChIKeyIRVLPNRJRKLKCI-ZSSNFGTDSA-N
MW423.55 g/mol
LogP5.90
Rot. Bonds9

About benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134878045) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID134878045
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namebenzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[C@@H](CC(C)=O)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-4-5-14-23(17-19(2)28)25-27(26(29)30-18-21-12-8-6-9-13-21)20(3)24(31-25)22-15-10-7-11-16-22/h6-13,15-16,20,23-25H,4-5,14,17-18H2,1-3H3/t20-,23-,24-,25?/m0/s1
InChIKeyIRVLPNRJRKLKCI-ZSSNFGTDSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-butylhexanoate
CID 175287311
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CID 69041433
ethyl (4S,5R)-2-[(2S,3R)-1-ethoxy-3-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 100953363
benzyl (2R,4R)-4-phenyl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11330588
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CID 59273085
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
CID 70304033
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 134878045) is benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate is CCCC[C@@H](CC(C)=O)C1O[C@H](c2ccccc2)[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IRVLPNRJRKLKCI-ZSSNFGTDSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-5-14-23(17-19(2)28)25-27(26(29)30-18-21-12-8-6-9-13-21)20(3)24(31-25)22-15-10-7-11-16-22/h6-13,15-16,20,23-25H,4-5,14,17-18H2,1-3H3/t20-,23-,24-,25?/m0/s1.
What are the key properties of benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4-methyl-2-[(4S)-2-oxooctan-4-yl]-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134878045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).