1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine

C17H22N2O2 — CID 117462031

IUPAC1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
SMILESCOc1ccc(N2CCCC2)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H22N2O2/c1-21-16-7-6-14(19-10-4-5-11-19)12-15(16)17(18-13-20)8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFFWOWPCUTRWWBZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds4

About 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine

1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine (PubChem CID 117462031) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
PubChem CID117462031
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
SMILESCOc1ccc(N2CCCC2)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C17H22N2O2/c1-21-16-7-6-14(19-10-4-5-11-19)12-15(16)17(18-13-20)8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFFWOWPCUTRWWBZ-UHFFFAOYSA-N
XLogP3.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
2-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-methylpyrrolidine
CID 117405563
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
CID 117438432
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine?
The IUPAC name of 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine (CID 117462031) is 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine.
What is the SMILES notation for 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine?
The canonical SMILES for 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine is COc1ccc(N2CCCC2)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine?
The InChIKey is FFWOWPCUTRWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-21-16-7-6-14(19-10-4-5-11-19)12-15(16)17(18-13-20)8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine?
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine has a molecular weight of 286.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine is sourced from PubChem (CID 117462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).