3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

C16H27NO7 — CID 135013808

IUPAC3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)CC[C@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-14(2,3)24-13(20)17-15(4,5)23-10-16(17,12(19)22-7)9-8-11(18)21-6/h8-10H2,1-7H3/t16-/m1/s1
InChIKeyXNBKPNVYIHYTKT-MRXNPFEDSA-N
MW345.39 g/mol
LogP1.85
Rot. Bonds4

About 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 135013808) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID135013808
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)CC[C@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-14(2,3)24-13(20)17-15(4,5)23-10-16(17,12(19)22-7)9-8-11(18)21-6/h8-10H2,1-7H3/t16-/m1/s1
InChIKeyXNBKPNVYIHYTKT-MRXNPFEDSA-N
XLogP1.85
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 11731828
3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 67562825
3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70020127
(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid
CID 70021710
(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid
CID 90784306
dimethyl 2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]propanedioate
CID 11359926
3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 11688051
3-O-tert-butyl 4-O-methyl 2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 21350416
dimethyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]propanedioate
CID 45101910

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate (CID 135013808) is 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)CC[C@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is XNBKPNVYIHYTKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27NO7/c1-14(2,3)24-13(20)17-15(4,5)23-10-16(17,12(19)22-7)9-8-11(18)21-6/h8-10H2,1-7H3/t16-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 135013808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).