4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid

C11H20BNO4 — CID 153341504

IUPAC4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1CC2CNCC2C1CCCB(O)O
InChIInChI=1S/C11H20BNO4/c14-11(15)9-4-7-5-13-6-10(7)8(9)2-1-3-12(16)17/h7-10,13,16-17H,1-6H2,(H,14,15)
InChIKeyDFFIZFBBUUMMFU-UHFFFAOYSA-N
MW241.10 g/mol
LogP-0.20
Rot. Bonds5

About 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid

4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 153341504) has the molecular formula C11H20BNO4 and a molecular weight of 241.10 g/mol. Its IUPAC name is 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID153341504
Molecular FormulaC11H20BNO4
Molecular Weight241.10 g/mol
Exact Mass241.15
IUPAC Name4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESO=C(O)C1CC2CNCC2C1CCCB(O)O
InChIInChI=1S/C11H20BNO4/c14-11(15)9-4-7-5-13-6-10(7)8(9)2-1-3-12(16)17/h7-10,13,16-17H,1-6H2,(H,14,15)
InChIKeyDFFIZFBBUUMMFU-UHFFFAOYSA-N
XLogP-0.20
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 153341504) is 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid is O=C(O)C1CC2CNCC2C1CCCB(O)O.
What is the InChIKey of 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is DFFIZFBBUUMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO4/c14-11(15)9-4-7-5-13-6-10(7)8(9)2-1-3-12(16)17/h7-10,13,16-17H,1-6H2,(H,14,15).
What are the key properties of 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid?
4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 241.10 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 153341504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).