(1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C16H20BNO4S — CID 174138498

About (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174138498) has the molecular formula C16H20BNO4S and a molecular weight of 333.22 g/mol. Its IUPAC name is (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 174138498
• Molecular Formula: C16H20BNO4S
• Molecular Weight: 333.22 g/mol
• Exact Mass: 333.12
• IUPAC Name: (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: C[C@H](Sc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21)C1CN(C)C1
• InChI: InChI=1S/C16H20BNO4S/c1-8(9-6-18(2)7-9)23-13-4-3-10-11-5-12(11)17(21)22-15(10)14(13)16(19)20/h3-4,8-9,11-12,21H,5-7H2,1-2H3,(H,19,20)/t8-,11+,12+/m0/s1
• InChIKey: YOUMQQXFWDONLY-XXILOJSOSA-N
• XLogP: 2.16
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.22
LogP ≤ 5	2.16
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 (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174138498) is (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is C[C@H](Sc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21)C1CN(C)C1.

What is the InChIKey of (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is YOUMQQXFWDONLY-XXILOJSOSA-N. The full InChI is InChI=1S/C16H20BNO4S/c1-8(9-6-18(2)7-9)23-13-4-3-10-11-5-12(11)17(21)22-15(10)14(13)16(19)20/h3-4,8-9,11-12,21H,5-7H2,1-2H3,(H,19,20)/t8-,11+,12+/m0/s1.

What are the key properties of (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 333.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-2-hydroxy-5-[(1S)-1-(1-methylazetidin-3-yl)ethyl]sulfanyl-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).