1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine

C21H30ClNO — CID 3061094

IUPAC1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine
SMILESClc1ccc(C2C(CN3CCCCC3)COC23CCCCC3)cc1
InChIInChI=1S/C21H30ClNO/c22-19-9-7-17(8-10-19)20-18(15-23-13-5-2-6-14-23)16-24-21(20)11-3-1-4-12-21/h7-10,18,20H,1-6,11-16H2
InChIKeyBJYXTVVFTFIMKS-UHFFFAOYSA-N
MW347.93 g/mol
LogP5.26
Rot. Bonds3

About 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine

1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine (PubChem CID 3061094) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine
PubChem CID3061094
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine
SMILESClc1ccc(C2C(CN3CCCCC3)COC23CCCCC3)cc1
InChIInChI=1S/C21H30ClNO/c22-19-9-7-17(8-10-19)20-18(15-23-13-5-2-6-14-23)16-24-21(20)11-3-1-4-12-21/h7-10,18,20H,1-6,11-16H2
InChIKeyBJYXTVVFTFIMKS-UHFFFAOYSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine?
The IUPAC name of 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine (CID 3061094) is 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine is Clc1ccc(C2C(CN3CCCCC3)COC23CCCCC3)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine?
The InChIKey is BJYXTVVFTFIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO/c22-19-9-7-17(8-10-19)20-18(15-23-13-5-2-6-14-23)16-24-21(20)11-3-1-4-12-21/h7-10,18,20H,1-6,11-16H2.
What are the key properties of 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine?
1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine has a molecular weight of 347.93 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-1-oxaspiro[4.5]decan-3-yl]methyl]piperidine is sourced from PubChem (CID 3061094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).