benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C26H23NO6 — CID 101038526

IUPACbenzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C(C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23NO6/c28-23(33-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)16-22-25(29)32-18-27(22)26(30)31-17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2/t22-/m0/s1
InChIKeyCCZCMBRVDOAKAG-QFIPXVFZSA-N
MW445.47 g/mol
LogP4.23
Rot. Bonds7

About benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 101038526) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID101038526
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Namebenzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C(C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23NO6/c28-23(33-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)16-22-25(29)32-18-27(22)26(30)31-17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2/t22-/m0/s1
InChIKeyCCZCMBRVDOAKAG-QFIPXVFZSA-N
XLogP4.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 101038526) is benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is O=C(C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is CCZCMBRVDOAKAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO6/c28-23(33-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21)16-22-25(29)32-18-27(22)26(30)31-17-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2/t22-/m0/s1.
What are the key properties of benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).