butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

C14H26N2O2 — CID 139534457

IUPACbutyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCCCOC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C14H26N2O2/c1-2-3-12-18-13(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h15H,2-12H2,1H3
InChIKeyCYUSWGMRACVFHN-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.39
Rot. Bonds3

About butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 139534457) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namebutyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID139534457
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namebutyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCCCOC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C14H26N2O2/c1-2-3-12-18-13(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h15H,2-12H2,1H3
InChIKeyCYUSWGMRACVFHN-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 139534457) is butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate is CCCCOC(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is CYUSWGMRACVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-2-3-12-18-13(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h15H,2-12H2,1H3.
What are the key properties of butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 139534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).