butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate

C20H27NO3 — CID 175842462

IUPACbutyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(C1)CC(O)(c1cccc(C3CC3)c1)C2
InChIInChI=1S/C20H27NO3/c1-2-3-9-24-18(22)21-13-19(14-21)11-20(23,12-19)17-6-4-5-16(10-17)15-7-8-15/h4-6,10,15,23H,2-3,7-9,11-14H2,1H3
InChIKeyGONIZWVQBHPTKP-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.78
Rot. Bonds5

About butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate

butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175842462) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID175842462
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namebutyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(C1)CC(O)(c1cccc(C3CC3)c1)C2
InChIInChI=1S/C20H27NO3/c1-2-3-9-24-18(22)21-13-19(14-21)11-20(23,12-19)17-6-4-5-16(10-17)15-7-8-15/h4-6,10,15,23H,2-3,7-9,11-14H2,1H3
InChIKeyGONIZWVQBHPTKP-UHFFFAOYSA-N
XLogP3.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.78
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 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate (CID 175842462) is butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate is CCCCOC(=O)N1CC2(C1)CC(O)(c1cccc(C3CC3)c1)C2.
What is the InChIKey of butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GONIZWVQBHPTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-3-9-24-18(22)21-13-19(14-21)11-20(23,12-19)17-6-4-5-16(10-17)15-7-8-15/h4-6,10,15,23H,2-3,7-9,11-14H2,1H3.
What are the key properties of butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3-cyclopropylphenyl)-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).