tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate

C16H16N2O5 — CID 134916903

IUPACtert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O
InChIInChI=1S/C16H16N2O5/c1-16(2,3)23-15(22)12(17-9-19)8-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7,12H,8H2,1-3H3/t12-/m1/s1
InChIKeyIZOGRZQRJKIODB-GFCCVEGCSA-N
MW316.31 g/mol
LogP1.33
Rot. Bonds4

About tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate

tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate (PubChem CID 134916903) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate
PubChem CID134916903
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nametert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O
InChIInChI=1S/C16H16N2O5/c1-16(2,3)23-15(22)12(17-9-19)8-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7,12H,8H2,1-3H3/t12-/m1/s1
InChIKeyIZOGRZQRJKIODB-GFCCVEGCSA-N
XLogP1.33
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate?
The IUPAC name of tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate (CID 134916903) is tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate.
What is the SMILES notation for tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate?
The canonical SMILES for tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate is CC(C)(C)OC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O.
What is the InChIKey of tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate?
The InChIKey is IZOGRZQRJKIODB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-16(2,3)23-15(22)12(17-9-19)8-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7,12H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate?
tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate has a molecular weight of 316.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate is sourced from PubChem (CID 134916903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).