benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C17H23NO6 — CID 10947705

IUPACbenzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(CCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H23NO6/c1-21-15(22-2)10-6-9-14-16(19)24-12-18(14)17(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-/m0/s1
InChIKeyCLDCHBVLOXILKX-AWEZNQCLSA-N
MW337.37 g/mol
LogP2.30
Rot. Bonds8

About benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 10947705) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID10947705
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(CCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H23NO6/c1-21-15(22-2)10-6-9-14-16(19)24-12-18(14)17(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-/m0/s1
InChIKeyCLDCHBVLOXILKX-AWEZNQCLSA-N
XLogP2.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285
benzyl 4-[2-[methyl(2-methylpropoxy)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596281
benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10033248

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 10947705) is benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate is COC(CCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is CLDCHBVLOXILKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO6/c1-21-15(22-2)10-6-9-14-16(19)24-12-18(14)17(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10947705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).