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

C16H20BNO4S — CID 176816597

IUPAC2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1c(SCCN2CCCC2)ccc2c1OB(O)C1CC21
InChIInChI=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)
InChIKeyXZFGLCHCVJXTOH-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.30
Rot. Bonds5

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

2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816597) has the molecular formula C16H20BNO4S and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID176816597
Molecular FormulaC16H20BNO4S
Molecular Weight333.22 g/mol
Exact Mass333.12
IUPAC Name2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1c(SCCN2CCCC2)ccc2c1OB(O)C1CC21
InChIInChI=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)
InChIKeyXZFGLCHCVJXTOH-UHFFFAOYSA-N
XLogP2.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1aS,7bR)-2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 176816578
5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 176816482
5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 176816535
5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 174138448
(2R,4S)-5-hydroxy-6-oxa-9-aza-5-boratricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 140830400
formyloxymethyl 5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate;1-pyrrolidin-1-ylethanone
CID 145433020
(1aR)-5-[1-[2-amino-3-(2-hydroxyethylamino)-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 174039453
(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730241
(1aS,7bR)-5-[1-[(2S)-2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730188
(1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 174039377
butanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
CID 140830501
[2-(dimethylamino)-2-oxoethoxy]methoxycarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
CID 153097752

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816597) is 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 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 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)C1CC21.
What is the InChIKey of 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is XZFGLCHCVJXTOH-UHFFFAOYSA-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).
What are the key properties of 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
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 2-hydroxy-5-(2-pyrrolidin-1-ylethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).