spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]

C13H19NO — CID 21268197

IUPACspiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]
SMILESC1=CCC2CCOC3(CCNCC3)C2=C1
InChIInChI=1S/C13H19NO/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13/h1-2,4,11,14H,3,5-10H2
InChIKeyOSPROXZSOLUELF-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.03
Rot. Bonds

About spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]

spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine] (PubChem CID 21268197) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Namespiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]
PubChem CID21268197
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Namespiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]
SMILESC1=CCC2CCOC3(CCNCC3)C2=C1
InChIInChI=1S/C13H19NO/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13/h1-2,4,11,14H,3,5-10H2
InChIKeyOSPROXZSOLUELF-UHFFFAOYSA-N
XLogP2.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]?
The IUPAC name of spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine] (CID 21268197) is spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine].
What is the SMILES notation for spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]?
The canonical SMILES for spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine] is C1=CCC2CCOC3(CCNCC3)C2=C1.
What is the InChIKey of spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]?
The InChIKey is OSPROXZSOLUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13/h1-2,4,11,14H,3,5-10H2.
What are the key properties of spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine]?
spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine] has a molecular weight of 205.30 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4,4a,5-tetrahydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 21268197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).