2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate

C18H31NO6 — CID 57007845

IUPAC2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H31NO6/c1-10(2)8-13(19-11(3)20)15-12(16(21)23-7)9-14(24-15)17(22)25-18(4,5)6/h10,12-15H,8-9H2,1-7H3,(H,19,20)/t12-,13+,14-,15-/m1/s1
InChIKeyVQVWMGVEWFWWQP-LXTVHRRPSA-N
MW357.45 g/mol
LogP1.83
Rot. Bonds6

About 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate (PubChem CID 57007845) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
PubChem CID57007845
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)O[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H31NO6/c1-10(2)8-13(19-11(3)20)15-12(16(21)23-7)9-14(24-15)17(22)25-18(4,5)6/h10,12-15H,8-9H2,1-7H3,(H,19,20)/t12-,13+,14-,15-/m1/s1
InChIKeyVQVWMGVEWFWWQP-LXTVHRRPSA-N
XLogP1.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate (CID 57007845) is 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)O[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The InChIKey is VQVWMGVEWFWWQP-LXTVHRRPSA-N. The full InChI is InChI=1S/C18H31NO6/c1-10(2)8-13(19-11(3)20)15-12(16(21)23-7)9-14(24-15)17(22)25-18(4,5)6/h10,12-15H,8-9H2,1-7H3,(H,19,20)/t12-,13+,14-,15-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate is sourced from PubChem (CID 57007845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).