butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate

C18H25NO2 — CID 175842476

IUPACbutyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CCC(c3ccccc3)C2)C1
InChIInChI=1S/C18H25NO2/c1-2-3-11-21-17(20)19-13-18(14-19)10-9-16(12-18)15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3
InChIKeyUHCRUBKMALSEHH-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.19
Rot. Bonds4

About butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate

butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 175842476) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID175842476
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namebutyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CCC(c3ccccc3)C2)C1
InChIInChI=1S/C18H25NO2/c1-2-3-11-21-17(20)19-13-18(14-19)10-9-16(12-18)15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3
InChIKeyUHCRUBKMALSEHH-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate (CID 175842476) is butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate is CCCCOC(=O)N1CC2(CCC(c3ccccc3)C2)C1.
What is the InChIKey of butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is UHCRUBKMALSEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-3-11-21-17(20)19-13-18(14-19)10-9-16(12-18)15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3.
What are the key properties of butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate?
butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175842476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).