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

C18H27NO2 — CID 44515111

IUPAC(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C18H27NO2/c1-3-4-11-19-12-7-10-18(14-19)16-9-6-5-8-15(16)13-17(20-2)21-18/h5-6,8-9,17H,3-4,7,10-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyRAQDULZLQRNSQF-QZTJIDSGSA-N
MW289.42 g/mol
LogP3.32
Rot. Bonds4

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

(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 44515111) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID44515111
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C18H27NO2/c1-3-4-11-19-12-7-10-18(14-19)16-9-6-5-8-15(16)13-17(20-2)21-18/h5-6,8-9,17H,3-4,7,10-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyRAQDULZLQRNSQF-QZTJIDSGSA-N
XLogP3.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 44515111) is (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is CCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12.
What is the InChIKey of (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is RAQDULZLQRNSQF-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-11-19-12-7-10-18(14-19)16-9-6-5-8-15(16)13-17(20-2)21-18/h5-6,8-9,17H,3-4,7,10-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 289.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 44515111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).