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

C16H21NO6 — CID 59168843

IUPACbenzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(CCC1C(=O)OCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C16H21NO6/c1-20-14(21-2)9-8-13-15(18)23-11-17(13)16(19)22-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyOAXMDBUTOAGDJI-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.91
Rot. Bonds7

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

benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 59168843) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID59168843
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Namebenzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(CCC1C(=O)OCN1C(=O)OCc1ccccc1)OC
InChIInChI=1S/C16H21NO6/c1-20-14(21-2)9-8-13-15(18)23-11-17(13)16(19)22-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyOAXMDBUTOAGDJI-UHFFFAOYSA-N
XLogP1.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.91
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 (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
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
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
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 (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 59168843) is benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is COC(CCC1C(=O)OCN1C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is OAXMDBUTOAGDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-20-14(21-2)9-8-13-15(18)23-11-17(13)16(19)22-10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59168843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).