3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide

C11H22BN2O5- — CID 146027039

IUPAC3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide
SMILESN[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCC[B-](O)(O)O
InChIInChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/t7-,8+,9-,11-/m0/s1
InChIKeyWOVPMRKEMBIWOY-DKIAZLNASA-N
MW273.12 g/mol
LogP-1.68
Rot. Bonds5

About 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide

3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide (PubChem CID 146027039) has the molecular formula C11H22BN2O5- and a molecular weight of 273.12 g/mol. Its IUPAC name is 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide.

Molecular Properties

Compound Name3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide
PubChem CID146027039
Molecular FormulaC11H22BN2O5-
Molecular Weight273.12 g/mol
Exact Mass273.16
IUPAC Name3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide
SMILESN[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCC[B-](O)(O)O
InChIInChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/t7-,8+,9-,11-/m0/s1
InChIKeyWOVPMRKEMBIWOY-DKIAZLNASA-N
XLogP-1.68
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.12
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide?
The IUPAC name of 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide (CID 146027039) is 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide.
What is the SMILES notation for 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide?
The canonical SMILES for 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide is N[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCC[B-](O)(O)O.
What is the InChIKey of 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide?
The InChIKey is WOVPMRKEMBIWOY-DKIAZLNASA-N. The full InChI is InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/t7-,8+,9-,11-/m0/s1.
What are the key properties of 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide?
3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide has a molecular weight of 273.12 g/mol, XLogP of -1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,5S,6aR)-5-amino-5-carboxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]propyl-trihydroxyboranuide is sourced from PubChem (CID 146027039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).