(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

C17H25NO2 — CID 90713797

IUPAC(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCCCCN1CC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C17H25NO2/c1-3-4-10-18-11-9-17(13-18)15-8-6-5-7-14(15)12-16(19-2)20-17/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyWXYGKEYRLBEHNW-SJORKVTESA-N
MW275.39 g/mol
LogP2.93
Rot. Bonds4

About (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (PubChem CID 90713797) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].

Molecular Properties

Compound Name(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
PubChem CID90713797
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCCCCN1CC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C17H25NO2/c1-3-4-10-18-11-9-17(13-18)15-8-6-5-7-14(15)12-16(19-2)20-17/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyWXYGKEYRLBEHNW-SJORKVTESA-N
XLogP2.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] with MolForge

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Related Compounds

(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
(1S,3S)-1'-butyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 90870781
2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
CID 127044053
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 11782688
3-methoxyspiro[3,4-dihydroisochromene-1,4'-cyclohexane]-1'-one
CID 138958425
(1S,3S)-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515417
(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 90898148
1'-benzyl-5-methoxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70676938
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The IUPAC name of (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (CID 90713797) is (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].
What is the SMILES notation for (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The canonical SMILES for (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is CCCCN1CC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12.
What is the InChIKey of (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The InChIKey is WXYGKEYRLBEHNW-SJORKVTESA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-10-18-11-9-17(13-18)15-8-6-5-7-14(15)12-16(19-2)20-17/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] has a molecular weight of 275.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is sourced from PubChem (CID 90713797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).