sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate

C11H18NNaO5 — CID 134858017

IUPACsodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC([O-])C1.[Na+]
InChIInChI=1S/C11H18NO5.Na/c1-10(2,3)17-9(15)12-11(8(14)16-4)5-7(13)6-11;/h7H,5-6H2,1-4H3,(H,12,15);/q-1;+1
InChIKeyYSABOYLOVOSOEH-UHFFFAOYSA-N
MW267.26 g/mol
LogP-3.05
Rot. Bonds2

About sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate

sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate (PubChem CID 134858017) has the molecular formula C11H18NNaO5 and a molecular weight of 267.26 g/mol. Its IUPAC name is sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate.

Molecular Properties

Compound Namesodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate
PubChem CID134858017
Molecular FormulaC11H18NNaO5
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Namesodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC([O-])C1.[Na+]
InChIInChI=1S/C11H18NO5.Na/c1-10(2,3)17-9(15)12-11(8(14)16-4)5-7(13)6-11;/h7H,5-6H2,1-4H3,(H,12,15);/q-1;+1
InChIKeyYSABOYLOVOSOEH-UHFFFAOYSA-N
XLogP-3.05
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate?
The IUPAC name of sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate (CID 134858017) is sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate.
What is the SMILES notation for sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate?
The canonical SMILES for sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate is COC(=O)C1(NC(=O)OC(C)(C)C)CC([O-])C1.[Na+].
What is the InChIKey of sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate?
The InChIKey is YSABOYLOVOSOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO5.Na/c1-10(2,3)17-9(15)12-11(8(14)16-4)5-7(13)6-11;/h7H,5-6H2,1-4H3,(H,12,15);/q-1;+1.
What are the key properties of sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate?
sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate has a molecular weight of 267.26 g/mol, XLogP of -3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate is sourced from PubChem (CID 134858017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).