(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C12H23BN2O4 — CID 151023098

IUPAC(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCN1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C12H23BN2O4/c1-15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17)/t8-,9+,10-,12-/m0/s1
InChIKeyLYMIUTLVAAOMIF-WYFGTUCQSA-N
MW270.14 g/mol
LogP-0.78
Rot. Bonds5

About (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 151023098) has the molecular formula C12H23BN2O4 and a molecular weight of 270.14 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID151023098
Molecular FormulaC12H23BN2O4
Molecular Weight270.14 g/mol
Exact Mass270.18
IUPAC Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCN1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C12H23BN2O4/c1-15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17)/t8-,9+,10-,12-/m0/s1
InChIKeyLYMIUTLVAAOMIF-WYFGTUCQSA-N
XLogP-0.78
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 151023098) is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is CN1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1.
What is the InChIKey of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is LYMIUTLVAAOMIF-WYFGTUCQSA-N. The full InChI is InChI=1S/C12H23BN2O4/c1-15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17)/t8-,9+,10-,12-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 270.14 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 151023098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).