tert-butyl 3-isocyanatopyrrolidine-1-carboxylate

C10H16N2O3 — CID 84782294

IUPACtert-butyl 3-isocyanatopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C=O)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-8(6-12)11-7-13/h8H,4-6H2,1-3H3
InChIKeyOCXPTMDEHRWZTF-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl 3-isocyanatopyrrolidine-1-carboxylate

tert-butyl 3-isocyanatopyrrolidine-1-carboxylate (PubChem CID 84782294) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 3-isocyanatopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-isocyanatopyrrolidine-1-carboxylate
PubChem CID84782294
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 3-isocyanatopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N=C=O)C1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-8(6-12)11-7-13/h8H,4-6H2,1-3H3
InChIKeyOCXPTMDEHRWZTF-UHFFFAOYSA-N
XLogP1.33
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 3-isocyanatopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-isocyanatopyrrolidine-1-carboxylate (CID 84782294) is tert-butyl 3-isocyanatopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-isocyanatopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-isocyanatopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N=C=O)C1.
What is the InChIKey of tert-butyl 3-isocyanatopyrrolidine-1-carboxylate?
The InChIKey is OCXPTMDEHRWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-4-8(6-12)11-7-13/h8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-isocyanatopyrrolidine-1-carboxylate?
tert-butyl 3-isocyanatopyrrolidine-1-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isocyanatopyrrolidine-1-carboxylate is sourced from PubChem (CID 84782294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).