1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid

C13H21NO4 — CID 79893962

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21NO4/c15-12(16)11-2-1-5-14(11)10-3-6-18-13(8-10)4-7-17-9-13/h10-11H,1-9H2,(H,15,16)
InChIKeyIGBVDCPUCAPSPL-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.87
Rot. Bonds2

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid

1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid (PubChem CID 79893962) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid
PubChem CID79893962
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21NO4/c15-12(16)11-2-1-5-14(11)10-3-6-18-13(8-10)4-7-17-9-13/h10-11H,1-9H2,(H,15,16)
InChIKeyIGBVDCPUCAPSPL-UHFFFAOYSA-N
XLogP0.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid (CID 79893962) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is IGBVDCPUCAPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-12(16)11-2-1-5-14(11)10-3-6-18-13(8-10)4-7-17-9-13/h10-11H,1-9H2,(H,15,16).
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid?
1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79893962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).