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

C20H26N2O4 — CID 142757396

IUPAC6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-26-15-4-2-13(3-5-15)14-6-9-22(11-14)18(23)17-16(19(24)25)10-20(7-8-20)12-21-17/h2-5,14,16-17,21H,6-12H2,1H3,(H,24,25)
InChIKeyGKLVCSCAPJQSFN-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.85
Rot. Bonds4

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

6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 142757396) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID142757396
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-26-15-4-2-13(3-5-15)14-6-9-22(11-14)18(23)17-16(19(24)25)10-20(7-8-20)12-21-17/h2-5,14,16-17,21H,6-12H2,1H3,(H,24,25)
InChIKeyGKLVCSCAPJQSFN-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (CID 142757396) is 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is COc1ccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)O)C2)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is GKLVCSCAPJQSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-26-15-4-2-13(3-5-15)14-6-9-22(11-14)18(23)17-16(19(24)25)10-20(7-8-20)12-21-17/h2-5,14,16-17,21H,6-12H2,1H3,(H,24,25).
What are the key properties of 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 142757396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).