(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BClFN4O10 — CID 150009661

IUPAC(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(O)c(O)c1Cl)C2
InChIInChI=1S/C24H23BClFN4O10/c26-16-12(4-5-14(32)18(16)33)17(29-24(39)31-9-8-30(7-6-27)21(35)22(31)36)20(34)28-15-10-11-2-1-3-13(23(37)38)19(11)41-25(15)40/h1-5,15,17,32-33,40H,6-10H2,(H,28,34)(H,29,39)(H,37,38)/t15-,17?/m0/s1
InChIKeyDCZZOFGWNPABIV-MYJWUSKBSA-N
MW592.73 g/mol
LogP-0.02
Rot. Bonds7

About (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150009661) has the molecular formula C24H23BClFN4O10 and a molecular weight of 592.73 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150009661
Molecular FormulaC24H23BClFN4O10
Molecular Weight592.73 g/mol
Exact Mass592.12
IUPAC Name(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(O)c(O)c1Cl)C2
InChIInChI=1S/C24H23BClFN4O10/c26-16-12(4-5-14(32)18(16)33)17(29-24(39)31-9-8-30(7-6-27)21(35)22(31)36)20(34)28-15-10-11-2-1-3-13(23(37)38)19(11)41-25(15)40/h1-5,15,17,32-33,40H,6-10H2,(H,28,34)(H,29,39)(H,37,38)/t15-,17?/m0/s1
InChIKeyDCZZOFGWNPABIV-MYJWUSKBSA-N
XLogP-0.02
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150009661) is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(O)c(O)c1Cl)C2.
What is the InChIKey of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DCZZOFGWNPABIV-MYJWUSKBSA-N. The full InChI is InChI=1S/C24H23BClFN4O10/c26-16-12(4-5-14(32)18(16)33)17(29-24(39)31-9-8-30(7-6-27)21(35)22(31)36)20(34)28-15-10-11-2-1-3-13(23(37)38)19(11)41-25(15)40/h1-5,15,17,32-33,40H,6-10H2,(H,28,34)(H,29,39)(H,37,38)/t15-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 592.73 g/mol, XLogP of -0.02, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150009661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).