benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H23NO6 — CID 71605686

IUPACbenzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-11(19)14(20)15(21)13-9-18(17(2,3)24-13)16(22)23-10-12-7-5-4-6-8-12/h4-8,13-15,20-21H,9-10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyYPUFHRMBZYMYLV-ZNMIVQPWSA-N
MW337.37 g/mol
LogP1.07
Rot. Bonds5

About benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 71605686) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID71605686
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-11(19)14(20)15(21)13-9-18(17(2,3)24-13)16(22)23-10-12-7-5-4-6-8-12/h4-8,13-15,20-21H,9-10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyYPUFHRMBZYMYLV-ZNMIVQPWSA-N
XLogP1.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 89391870
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 71605686) is benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1.
What is the InChIKey of benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YPUFHRMBZYMYLV-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H23NO6/c1-11(19)14(20)15(21)13-9-18(17(2,3)24-13)16(22)23-10-12-7-5-4-6-8-12/h4-8,13-15,20-21H,9-10H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[(1R,2S)-1,2-dihydroxy-3-oxobutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 71605686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).