(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]

C16H23NO2 — CID 90870781

IUPAC(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCCCN1CC[C@]2(C1)O[C@H](OC)c1ccccc12
InChIInChI=1S/C16H23NO2/c1-3-4-10-17-11-9-16(12-17)14-8-6-5-7-13(14)15(18-2)19-16/h5-8,15H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyLIJLWEYHDGHOCR-JKSUJKDBSA-N
MW261.37 g/mol
LogP3.06
Rot. Bonds4

About (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]

(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 90870781) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID90870781
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCCCN1CC[C@]2(C1)O[C@H](OC)c1ccccc12
InChIInChI=1S/C16H23NO2/c1-3-4-10-17-11-9-16(12-17)14-8-6-5-7-13(14)15(18-2)19-16/h5-8,15H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyLIJLWEYHDGHOCR-JKSUJKDBSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 90898148
1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 90713797
(1R,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 24781895
(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515736
(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 68949329
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
CID 127044053
2-butoxy-4-butyl-2-phenylmorpholine;hydrochloride
CID 3079947
4-(2-cyclobutylphenyl)-1-propylpiperidin-4-ol
CID 114601118
1-butyl-4-(2-methylsulfanylphenyl)piperidine
CID 173233474
1'-benzyl-1-(2,2-dimethoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10959541

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 90870781) is (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] is CCCCN1CC[C@]2(C1)O[C@H](OC)c1ccccc12.
What is the InChIKey of (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is LIJLWEYHDGHOCR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-10-17-11-9-16(12-17)14-8-6-5-7-13(14)15(18-2)19-16/h5-8,15H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 261.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 90870781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).