(1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C16H20BNO4S — CID 176816578

About (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816578) has the molecular formula C16H20BNO4S and a molecular weight of 333.22 g/mol. Its IUPAC name is (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 176816578
• Molecular Formula: C16H20BNO4S
• Molecular Weight: 333.22 g/mol
• Exact Mass: 333.12
• IUPAC Name: (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: O=C(O)c1c(SCCN2CCCC2)ccc2c1OB(O)[C@H]1C[C@@H]21
• InChI: InChI=1S/C16H20BNO4S/c19-16(20)14-13(23-8-7-18-5-1-2-6-18)4-3-10-11-9-12(11)17(21)22-15(10)14/h3-4,11-12,21H,1-2,5-9H2,(H,19,20)/t11-,12-/m0/s1
• InChIKey: XZFGLCHCVJXTOH-RYUDHWBXSA-N
• XLogP: 2.30
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.22
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816578) is (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is O=C(O)c1c(SCCN2CCCC2)ccc2c1OB(O)[C@H]1C[C@@H]21.

What is the InChIKey of (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is XZFGLCHCVJXTOH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20BNO4S/c19-16(20)14-13(23-8-7-18-5-1-2-6-18)4-3-10-11-9-12(11)17(21)22-15(10)14/h3-4,11-12,21H,1-2,5-9H2,(H,19,20)/t11-,12-/m0/s1.

What are the key properties of (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 333.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).