(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one

C7H9NO4 — CID 130647616

IUPAC(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@@H](CN=C=O)O1
InChIInChI=1S/C7H9NO4/c1-7(2)11-5(3-8-4-9)6(10)12-7/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyYPILCADZCWGCFJ-RXMQYKEDSA-N
MW171.15 g/mol
LogP0.00
Rot. Bonds2

About (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 130647616) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID130647616
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@@H](CN=C=O)O1
InChIInChI=1S/C7H9NO4/c1-7(2)11-5(3-8-4-9)6(10)12-7/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyYPILCADZCWGCFJ-RXMQYKEDSA-N
XLogP0.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.00
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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Related Compounds

(5S)-5-(isocyanatomethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 10660285
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 11769758
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
CID 22639903
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
CID 71331594
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 89191791

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one (CID 130647616) is (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)[C@@H](CN=C=O)O1.
What is the InChIKey of (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is YPILCADZCWGCFJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9NO4/c1-7(2)11-5(3-8-4-9)6(10)12-7/h5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 171.15 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 130647616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).