tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate

C25H27NO8 — CID 167097686

IUPACtert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-16-32-23(29)20(26)13-14-21(27)33-22(28)18-9-11-19(12-10-18)31-15-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyRZVBYJIBIKZFSS-FQEVSTJZSA-N
MW469.49 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 167097686) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate
PubChem CID167097686
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Nametert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)OC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-16-32-23(29)20(26)13-14-21(27)33-22(28)18-9-11-19(12-10-18)31-15-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyRZVBYJIBIKZFSS-FQEVSTJZSA-N
XLogP3.85
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl (4S)-4-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709971
tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709982
1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 91030917
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 102109508
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate (CID 167097686) is tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)OC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is RZVBYJIBIKZFSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-16-32-23(29)20(26)13-14-21(27)33-22(28)18-9-11-19(12-10-18)31-15-17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167097686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).