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

C16H20N2O2 — CID 117433843

IUPAC2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
SMILESO=C=NC1(c2cc(N3CCCC3)ccc2O)CCCC1
InChIInChI=1S/C16H20N2O2/c19-12-17-16(7-1-2-8-16)14-11-13(5-6-15(14)20)18-9-3-4-10-18/h5-6,11,20H,1-4,7-10H2
InChIKeyGWYKCLMVAQIMKO-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.10
Rot. Bonds3

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

2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol (PubChem CID 117433843) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
PubChem CID117433843
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
SMILESO=C=NC1(c2cc(N3CCCC3)ccc2O)CCCC1
InChIInChI=1S/C16H20N2O2/c19-12-17-16(7-1-2-8-16)14-11-13(5-6-15(14)20)18-9-3-4-10-18/h5-6,11,20H,1-4,7-10H2
InChIKeyGWYKCLMVAQIMKO-UHFFFAOYSA-N
XLogP3.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.10
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-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
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
1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
CID 117465962
2-[1-(aminomethyl)cyclopentyl]-4-pyrrolidin-1-ylphenol
CID 117405590
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
CID 117438700
1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
CID 117469848
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol?
The IUPAC name of 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol (CID 117433843) is 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol?
The canonical SMILES for 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol is O=C=NC1(c2cc(N3CCCC3)ccc2O)CCCC1.
What is the InChIKey of 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol?
The InChIKey is GWYKCLMVAQIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-12-17-16(7-1-2-8-16)14-11-13(5-6-15(14)20)18-9-3-4-10-18/h5-6,11,20H,1-4,7-10H2.
What are the key properties of 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol?
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol has a molecular weight of 272.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol is sourced from PubChem (CID 117433843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).