2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol

C15H18N2O2 — CID 117399515

IUPAC2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
SMILESO=C=NC1(c2cc(N3CCCC3)ccc2O)CCC1
InChIInChI=1S/C15H18N2O2/c18-11-16-15(6-3-7-15)13-10-12(4-5-14(13)19)17-8-1-2-9-17/h4-5,10,19H,1-3,6-9H2
InChIKeyMPUXMRRJNBLDOY-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.71
Rot. Bonds3

About 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol

2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol (PubChem CID 117399515) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
PubChem CID117399515
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
SMILESO=C=NC1(c2cc(N3CCCC3)ccc2O)CCC1
InChIInChI=1S/C15H18N2O2/c18-11-16-15(6-3-7-15)13-10-12(4-5-14(13)19)17-8-1-2-9-17/h4-5,10,19H,1-3,6-9H2
InChIKeyMPUXMRRJNBLDOY-UHFFFAOYSA-N
XLogP2.71
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
CID 117438432
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
CID 117469848
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
CID 117465962
2-[1-(aminomethyl)cyclopentyl]-4-pyrrolidin-1-ylphenol
CID 117405590

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol (CID 117399515) is 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol is O=C=NC1(c2cc(N3CCCC3)ccc2O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol?
The InChIKey is MPUXMRRJNBLDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-11-16-15(6-3-7-15)13-10-12(4-5-14(13)19)17-8-1-2-9-17/h4-5,10,19H,1-3,6-9H2.
What are the key properties of 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol?
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol has a molecular weight of 258.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol is sourced from PubChem (CID 117399515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).