dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate

C15H25NO6 — CID 23563695

IUPACdimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(C)=O)O1
InChIInChI=1S/C15H25NO6/c1-8(2)6-11(16-9(3)17)13-10(14(18)20-4)7-12(22-13)15(19)21-5/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t10-,11+,12-,13-/m1/s1
InChIKeyHVLBLHWDAFCBKC-YVECIDJPSA-N
MW315.37 g/mol
LogP0.66
Rot. Bonds6

About dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate

dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate (PubChem CID 23563695) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
PubChem CID23563695
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namedimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(C)=O)O1
InChIInChI=1S/C15H25NO6/c1-8(2)6-11(16-9(3)17)13-10(14(18)20-4)7-12(22-13)15(19)21-5/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t10-,11+,12-,13-/m1/s1
InChIKeyHVLBLHWDAFCBKC-YVECIDJPSA-N
XLogP0.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate (CID 23563695) is dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (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@H]([C@H](CC(C)C)NC(C)=O)O1.
What is the InChIKey of dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
The InChIKey is HVLBLHWDAFCBKC-YVECIDJPSA-N. The full InChI is InChI=1S/C15H25NO6/c1-8(2)6-11(16-9(3)17)13-10(14(18)20-4)7-12(22-13)15(19)21-5/h8,10-13H,6-7H2,1-5H3,(H,16,17)/t10-,11+,12-,13-/m1/s1.
What are the key properties of dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate?
dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate is sourced from PubChem (CID 23563695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).