3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid

C11H21BN2O4 — CID 162781710

IUPAC3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCN1CC2(CCCB(O)O)CCNC2(C(=O)O)C1
InChIInChI=1S/C11H21BN2O4/c1-14-7-10(3-2-5-12(17)18)4-6-13-11(10,8-14)9(15)16/h13,17-18H,2-8H2,1H3,(H,15,16)
InChIKeyYNEVQAVQAMXBMK-UHFFFAOYSA-N
MW256.11 g/mol
LogP-1.01
Rot. Bonds5

About 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid

3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 162781710) has the molecular formula C11H21BN2O4 and a molecular weight of 256.11 g/mol. Its IUPAC name is 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID162781710
Molecular FormulaC11H21BN2O4
Molecular Weight256.11 g/mol
Exact Mass256.16
IUPAC Name3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCN1CC2(CCCB(O)O)CCNC2(C(=O)O)C1
InChIInChI=1S/C11H21BN2O4/c1-14-7-10(3-2-5-12(17)18)4-6-13-11(10,8-14)9(15)16/h13,17-18H,2-8H2,1H3,(H,15,16)
InChIKeyYNEVQAVQAMXBMK-UHFFFAOYSA-N
XLogP-1.01
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid (CID 162781710) is 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid is CN1CC2(CCCB(O)O)CCNC2(C(=O)O)C1.
What is the InChIKey of 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is YNEVQAVQAMXBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN2O4/c1-14-7-10(3-2-5-12(17)18)4-6-13-11(10,8-14)9(15)16/h13,17-18H,2-8H2,1H3,(H,15,16).
What are the key properties of 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 256.11 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 162781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).