methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate

C11H19NO4S — CID 122535470

IUPACmethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CS1
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(14)12-7-5-8(17-6-7)9(13)15-4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyCPGVHHISDQMGEQ-YUMQZZPRSA-N
MW261.34 g/mol
LogP1.56
Rot. Bonds2

About methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate

methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate (PubChem CID 122535470) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
PubChem CID122535470
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namemethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CS1
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(14)12-7-5-8(17-6-7)9(13)15-4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyCPGVHHISDQMGEQ-YUMQZZPRSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate (CID 122535470) is methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CS1.
What is the InChIKey of methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The InChIKey is CPGVHHISDQMGEQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(2,3)16-10(14)12-7-5-8(17-6-7)9(13)15-4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate is sourced from PubChem (CID 122535470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).