1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate

C19H26O6 — CID 157475891

IUPAC1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-19(2,3)25-16(20)11-10-15(18(22)23-4)12-17(21)24-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1
InChIKeyXXDPYHCDMDIJKJ-OAHLLOKOSA-N
MW350.41 g/mol
LogP3.03
Rot. Bonds8

About 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate

1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate (PubChem CID 157475891) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
PubChem CID157475891
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-19(2,3)25-16(20)11-10-15(18(22)23-4)12-17(21)24-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1
InChIKeyXXDPYHCDMDIJKJ-OAHLLOKOSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
CID 160552493
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate (CID 157475891) is 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate is COC(=O)[C@H](CCC(=O)OC(C)(C)C)CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate?
The InChIKey is XXDPYHCDMDIJKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26O6/c1-19(2,3)25-16(20)11-10-15(18(22)23-4)12-17(21)24-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate?
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate is sourced from PubChem (CID 157475891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).