6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

C25H28N2O4 — CID 142757402

IUPAC6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CC2(CC2)CNC1C(=O)N1CCC(c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O4/c28-23(22-21(24(29)30)14-25(11-12-25)16-26-22)27-13-10-18(15-27)17-6-8-20(9-7-17)31-19-4-2-1-3-5-19/h1-9,18,21-22,26H,10-16H2,(H,29,30)
InChIKeyLFCZMXZMVWIQPD-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.64
Rot. Bonds5

About 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 142757402) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID142757402
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CC2(CC2)CNC1C(=O)N1CCC(c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O4/c28-23(22-21(24(29)30)14-25(11-12-25)16-26-22)27-13-10-18(15-27)17-6-8-20(9-7-17)31-19-4-2-1-3-5-19/h1-9,18,21-22,26H,10-16H2,(H,29,30)
InChIKeyLFCZMXZMVWIQPD-UHFFFAOYSA-N
XLogP3.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (CID 142757402) is 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is O=C(O)C1CC2(CC2)CNC1C(=O)N1CCC(c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is LFCZMXZMVWIQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(22-21(24(29)30)14-25(11-12-25)16-26-22)27-13-10-18(15-27)17-6-8-20(9-7-17)31-19-4-2-1-3-5-19/h1-9,18,21-22,26H,10-16H2,(H,29,30).
What are the key properties of 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 142757402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).