2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine

C21H24N2O3 — CID 146515899

IUPAC2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
SMILESCC1(C)CCC(c2cc3c(c(OCc4ccccc4)c2)OCC3)N1N=O
InChIInChI=1S/C21H24N2O3/c1-21(2)10-8-18(23(21)22-24)17-12-16-9-11-25-20(16)19(13-17)26-14-15-6-4-3-5-7-15/h3-7,12-13,18H,8-11,14H2,1-2H3
InChIKeySFXLSBVCDUGSEH-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.80
Rot. Bonds5

About 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine

2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine (PubChem CID 146515899) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine.

Molecular Properties

Compound Name2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
PubChem CID146515899
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
SMILESCC1(C)CCC(c2cc3c(c(OCc4ccccc4)c2)OCC3)N1N=O
InChIInChI=1S/C21H24N2O3/c1-21(2)10-8-18(23(21)22-24)17-12-16-9-11-25-20(16)19(13-17)26-14-15-6-4-3-5-7-15/h3-7,12-13,18H,8-11,14H2,1-2H3
InChIKeySFXLSBVCDUGSEH-UHFFFAOYSA-N
XLogP4.80
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
CID 146515361
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
CID 135296695
(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
CID 135290299
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188683
5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethylcyclopentan-1-amine
CID 126507338
6-(chloromethyl)-5-iodo-8-phenylmethoxy-3,4-dihydro-2H-chromene
CID 175163587
(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 46197573
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 55806591
ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
CID 22364456
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The IUPAC name of 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine (CID 146515899) is 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine.
What is the SMILES notation for 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The canonical SMILES for 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine is CC1(C)CCC(c2cc3c(c(OCc4ccccc4)c2)OCC3)N1N=O.
What is the InChIKey of 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The InChIKey is SFXLSBVCDUGSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2)10-8-18(23(21)22-24)17-12-16-9-11-25-20(16)19(13-17)26-14-15-6-4-3-5-7-15/h3-7,12-13,18H,8-11,14H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine has a molecular weight of 352.43 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine is sourced from PubChem (CID 146515899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).