methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C19H25N3O2 — CID 3233365

IUPACmethyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-17-5-3-16(13-20)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyIPXQTEFFIMKQGH-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.00
Rot. Bonds2

About methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 3233365) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID3233365
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namemethyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-17-5-3-16(13-20)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyIPXQTEFFIMKQGH-UHFFFAOYSA-N
XLogP3.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 3233365) is methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is COC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is IPXQTEFFIMKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-18(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-17-5-3-16(13-20)4-6-17/h3-6H,2,7-12,14-15H2,1H3.
What are the key properties of methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 3233365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).