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

C18H31NO6 — CID 70206586

IUPAC2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC(C)(C)C)OC1C(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?/m0/s1
InChIKeyVQVWMGVEWFWWQP-YFXXHVASSA-N
MW357.45 g/mol
LogP1.83
Rot. Bonds6

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

2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate (PubChem CID 70206586) 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 (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
PubChem CID70206586
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate
SMILESCOC(=O)C1C[C@@H](C(=O)OC(C)(C)C)OC1C(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?/m0/s1
InChIKeyVQVWMGVEWFWWQP-YFXXHVASSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate (CID 70206586) is 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate is COC(=O)C1C[C@@H](C(=O)OC(C)(C)C)OC1C(CC(C)C)NC(C)=O.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate?
The InChIKey is VQVWMGVEWFWWQP-YFXXHVASSA-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?/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2S)-5-(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 (2S)-5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylate is sourced from PubChem (CID 70206586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).