benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate

C20H19NO6 — CID 164676169

IUPACbenzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(OCc1ccccc1)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c1-14(25-12-15-8-4-2-5-9-15)17-18(22)27-20(24)21(17)19(23)26-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/t14?,17-/m0/s1
InChIKeyYQBAOPKULLOQMQ-JRZJBTRGSA-N
MW369.37 g/mol
LogP3.28
Rot. Bonds6

About benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 164676169) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID164676169
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namebenzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(OCc1ccccc1)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO6/c1-14(25-12-15-8-4-2-5-9-15)17-18(22)27-20(24)21(17)19(23)26-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/t14?,17-/m0/s1
InChIKeyYQBAOPKULLOQMQ-JRZJBTRGSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 164676020
benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
CID 11186173
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (3R,4S)-2-oxo-4-phenyl-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
CID 15479399
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (3S)-2-oxo-5-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
CID 16665734
(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate (CID 164676169) is benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate is CC(OCc1ccccc1)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is YQBAOPKULLOQMQ-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H19NO6/c1-14(25-12-15-8-4-2-5-9-15)17-18(22)27-20(24)21(17)19(23)26-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/t14?,17-/m0/s1.
What are the key properties of benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 164676169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).