benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate

C20H21NO4 — CID 102416371

IUPACbenzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@H]1C=O
InChIInChI=1S/C20H21NO4/c1-15-18(13-22)19(20(23)24-14-17-10-6-3-7-11-17)21(25-15)12-16-8-4-2-5-9-16/h2-11,13,15,18-19H,12,14H2,1H3/t15-,18-,19+/m1/s1
InChIKeyBVCKVGPJZMWYAE-LZQZEXGQSA-N
MW339.39 g/mol
LogP2.75
Rot. Bonds6

About benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate

benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate (PubChem CID 102416371) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
PubChem CID102416371
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@H]1C=O
InChIInChI=1S/C20H21NO4/c1-15-18(13-22)19(20(23)24-14-17-10-6-3-7-11-17)21(25-15)12-16-8-4-2-5-9-16/h2-11,13,15,18-19H,12,14H2,1H3/t15-,18-,19+/m1/s1
InChIKeyBVCKVGPJZMWYAE-LZQZEXGQSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12982841
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate
CID 71534375
benzyl (4S,5R)-3-(2,2-dimethylpropanoyl)-5-methyl-2-oxooxathiazolidine-4-carboxylate
CID 100937554
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate (CID 102416371) is benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate is C[C@H]1ON(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@H]1C=O.
What is the InChIKey of benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is BVCKVGPJZMWYAE-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-18(13-22)19(20(23)24-14-17-10-6-3-7-11-17)21(25-15)12-16-8-4-2-5-9-16/h2-11,13,15,18-19H,12,14H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate?
benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 102416371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).