2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone

C13H14N2O3 — CID 169355284

IUPAC2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C=Nc1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H14N2O3/c16-10-14-11-3-5-12(6-4-11)18-9-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2
InChIKeyBQVFLLXEELXQGN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.66
Rot. Bonds4

About 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone

2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 169355284) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID169355284
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C=Nc1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H14N2O3/c16-10-14-11-3-5-12(6-4-11)18-9-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2
InChIKeyBQVFLLXEELXQGN-UHFFFAOYSA-N
XLogP1.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.66
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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Related Compounds

2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-(diaminomethylidene)-2-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]guanidine
CID 168605232
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone (CID 169355284) is 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone is O=C=Nc1ccc(OCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is BQVFLLXEELXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-10-14-11-3-5-12(6-4-11)18-9-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2.
What are the key properties of 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 246.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 169355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).