1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine

C15H18N2O — CID 117358095

IUPAC1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
SMILESO=C=NC1(c2cccc(N3CCCC3)c2)CCC1
InChIInChI=1S/C15H18N2O/c18-12-16-15(7-4-8-15)13-5-3-6-14(11-13)17-9-1-2-10-17/h3,5-6,11H,1-2,4,7-10H2
InChIKeyIQACLLQEYPECFL-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.00
Rot. Bonds3

About 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine

1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine (PubChem CID 117358095) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
PubChem CID117358095
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
SMILESO=C=NC1(c2cccc(N3CCCC3)c2)CCC1
InChIInChI=1S/C15H18N2O/c18-12-16-15(7-4-8-15)13-5-3-6-14(11-13)17-9-1-2-10-17/h3,5-6,11H,1-2,4,7-10H2
InChIKeyIQACLLQEYPECFL-UHFFFAOYSA-N
XLogP3.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine?
The IUPAC name of 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine (CID 117358095) is 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine is O=C=NC1(c2cccc(N3CCCC3)c2)CCC1.
What is the InChIKey of 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine?
The InChIKey is IQACLLQEYPECFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c18-12-16-15(7-4-8-15)13-5-3-6-14(11-13)17-9-1-2-10-17/h3,5-6,11H,1-2,4,7-10H2.
What are the key properties of 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine?
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine has a molecular weight of 242.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine is sourced from PubChem (CID 117358095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).