methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate

C12H21NO5 — CID 97290376

IUPACmethyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-7-8-5-6-9(17-8)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyKOYDSWZQFFQEEE-BDAKNGLRSA-N
MW259.30 g/mol
LogP1.23
Rot. Bonds3

About methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate

methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate (PubChem CID 97290376) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate
PubChem CID97290376
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-7-8-5-6-9(17-8)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyKOYDSWZQFFQEEE-BDAKNGLRSA-N
XLogP1.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate (CID 97290376) is methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate is COC(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1.
What is the InChIKey of methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate?
The InChIKey is KOYDSWZQFFQEEE-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-7-8-5-6-9(17-8)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate?
methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate is sourced from PubChem (CID 97290376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).