1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid

C17H18N2O4 — CID 53212917

IUPAC1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid
SMILESCC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)O)CC1CCCN12
InChIInChI=1S/C17H18N2O4/c1-10(20)19-14-7-3-2-6-12(14)17(16(19)23)13(15(21)22)9-11-5-4-8-18(11)17/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,21,22)
InChIKeyAIFOAGOOAFZRLZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.34
Rot. Bonds1

About 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid

1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid (PubChem CID 53212917) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid
PubChem CID53212917
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid
SMILESCC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)O)CC1CCCN12
InChIInChI=1S/C17H18N2O4/c1-10(20)19-14-7-3-2-6-12(14)17(16(19)23)13(15(21)22)9-11-5-4-8-18(11)17/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,21,22)
InChIKeyAIFOAGOOAFZRLZ-UHFFFAOYSA-N
XLogP1.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid?
The IUPAC name of 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid (CID 53212917) is 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid?
The canonical SMILES for 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid is CC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)O)CC1CCCN12.
What is the InChIKey of 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid?
The InChIKey is AIFOAGOOAFZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10(20)19-14-7-3-2-6-12(14)17(16(19)23)13(15(21)22)9-11-5-4-8-18(11)17/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,21,22).
What are the key properties of 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid?
1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 53212917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).