methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate

C19H28N2O3 — CID 164697890

IUPACmethyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate
SMILESCCCCC(C(=O)OC)N1CC2(CN(c3ccc(OC)cc3)C2)C1
InChIInChI=1S/C19H28N2O3/c1-4-5-6-17(18(22)24-3)21-13-19(14-21)11-20(12-19)15-7-9-16(23-2)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyYBBONVFQWKOYHL-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate

methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate (PubChem CID 164697890) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate
PubChem CID164697890
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate
SMILESCCCCC(C(=O)OC)N1CC2(CN(c3ccc(OC)cc3)C2)C1
InChIInChI=1S/C19H28N2O3/c1-4-5-6-17(18(22)24-3)21-13-19(14-21)11-20(12-19)15-7-9-16(23-2)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyYBBONVFQWKOYHL-UHFFFAOYSA-N
XLogP2.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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(4-methoxyphenyl) 2-methylhexanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate?
The IUPAC name of methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate (CID 164697890) is methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate.
What is the SMILES notation for methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate?
The canonical SMILES for methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate is CCCCC(C(=O)OC)N1CC2(CN(c3ccc(OC)cc3)C2)C1.
What is the InChIKey of methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate?
The InChIKey is YBBONVFQWKOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-5-6-17(18(22)24-3)21-13-19(14-21)11-20(12-19)15-7-9-16(23-2)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3.
What are the key properties of methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate?
methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate has a molecular weight of 332.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate is sourced from PubChem (CID 164697890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).