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

C12H22BN3O5 — CID 162445567

IUPAC(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC(=O)N1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C12H22BN3O5/c14-11(19)16-5-7-4-12(15,10(17)18)9(8(7)6-16)2-1-3-13(20)21/h7-9,20-21H,1-6,15H2,(H2,14,19)(H,17,18)/t7-,8+,9?,12?/m0/s1
InChIKeyZILURGYOCASMKD-CBALSNJHSA-N
MW299.14 g/mol
LogP-1.33
Rot. Bonds5

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

(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 162445567) has the molecular formula C12H22BN3O5 and a molecular weight of 299.14 g/mol. Its IUPAC name is (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID162445567
Molecular FormulaC12H22BN3O5
Molecular Weight299.14 g/mol
Exact Mass299.17
IUPAC Name(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC(=O)N1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C12H22BN3O5/c14-11(19)16-5-7-4-12(15,10(17)18)9(8(7)6-16)2-1-3-13(20)21/h7-9,20-21H,1-6,15H2,(H2,14,19)(H,17,18)/t7-,8+,9?,12?/m0/s1
InChIKeyZILURGYOCASMKD-CBALSNJHSA-N
XLogP-1.33
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
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 (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 162445567) is (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is NC(=O)N1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is ZILURGYOCASMKD-CBALSNJHSA-N. The full InChI is InChI=1S/C12H22BN3O5/c14-11(19)16-5-7-4-12(15,10(17)18)9(8(7)6-16)2-1-3-13(20)21/h7-9,20-21H,1-6,15H2,(H2,14,19)(H,17,18)/t7-,8+,9?,12?/m0/s1.
What are the key properties of (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 299.14 g/mol, XLogP of -1.33, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 162445567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).