methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate

C10H17NO4 — CID 20681579

IUPACmethyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)C(N=C=O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(15-10(2,3)4)8(11-6-12)9(13)14-5/h7-8H,1-5H3/t7-,8?/m1/s1
InChIKeyKAUXEDXPDXOLAJ-GVHYBUMESA-N
MW215.25 g/mol
LogP1.07
Rot. Bonds4

About methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 20681579) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID20681579
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)C(N=C=O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(15-10(2,3)4)8(11-6-12)9(13)14-5/h7-8H,1-5H3/t7-,8?/m1/s1
InChIKeyKAUXEDXPDXOLAJ-GVHYBUMESA-N
XLogP1.07
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 20681579) is methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)C(N=C=O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is KAUXEDXPDXOLAJ-GVHYBUMESA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(15-10(2,3)4)8(11-6-12)9(13)14-5/h7-8H,1-5H3/t7-,8?/m1/s1.
What are the key properties of methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 215.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 20681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).