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

C16H19BN2O4S — CID 176816545

IUPAC5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILES[H]/N=C(\C)N1CCC(Sc2ccc3c(c2C(=O)O)OB(O)C2CC32)C1
InChIInChI=1S/C16H19BN2O4S/c1-8(18)19-5-4-9(7-19)24-13-3-2-10-11-6-12(11)17(22)23-15(10)14(13)16(20)21/h2-3,9,11-12,18,22H,4-7H2,1H3,(H,20,21)/b18-8+
InChIKeySGFBMZXXERDEFQ-QGMBQPNBSA-N
MW346.22 g/mol
LogP2.28
Rot. Bonds3

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

5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816545) has the molecular formula C16H19BN2O4S and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID176816545
Molecular FormulaC16H19BN2O4S
Molecular Weight346.22 g/mol
Exact Mass346.12
IUPAC Name5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILES[H]/N=C(\C)N1CCC(Sc2ccc3c(c2C(=O)O)OB(O)C2CC32)C1
InChIInChI=1S/C16H19BN2O4S/c1-8(18)19-5-4-9(7-19)24-13-3-2-10-11-6-12(11)17(22)23-15(10)14(13)16(20)21/h2-3,9,11-12,18,22H,4-7H2,1H3,(H,20,21)/b18-8+
InChIKeySGFBMZXXERDEFQ-QGMBQPNBSA-N
XLogP2.28
TPSA93.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816545) is 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is [H]/N=C(\C)N1CCC(Sc2ccc3c(c2C(=O)O)OB(O)C2CC32)C1.
What is the InChIKey of 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is SGFBMZXXERDEFQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H19BN2O4S/c1-8(18)19-5-4-9(7-19)24-13-3-2-10-11-6-12(11)17(22)23-15(10)14(13)16(20)21/h2-3,9,11-12,18,22H,4-7H2,1H3,(H,20,21)/b18-8+.
What are the key properties of 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 346.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethanimidoylpyrrolidin-3-yl)sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).