(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H30BN3O5 — CID 76901722

IUPAC(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(N2CCNCC2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H30BN3O5/c26-19(12-14-4-6-16(7-5-14)25-10-8-23-9-11-25)24-18-13-15-2-1-3-17(21(27)28)20(15)30-22(18)29/h1-3,14,16,18,23,29H,4-13H2,(H,24,26)(H,27,28)/t14?,16?,18-/m0/s1
InChIKeyLVKWSYSNJHCTLZ-PVARCSIZSA-N
MW415.30 g/mol
LogP0.68
Rot. Bonds5

About (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76901722) has the molecular formula C21H30BN3O5 and a molecular weight of 415.30 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76901722
Molecular FormulaC21H30BN3O5
Molecular Weight415.30 g/mol
Exact Mass415.23
IUPAC Name(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(N2CCNCC2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H30BN3O5/c26-19(12-14-4-6-16(7-5-14)25-10-8-23-9-11-25)24-18-13-15-2-1-3-17(21(27)28)20(15)30-22(18)29/h1-3,14,16,18,23,29H,4-13H2,(H,24,26)(H,27,28)/t14?,16?,18-/m0/s1
InChIKeyLVKWSYSNJHCTLZ-PVARCSIZSA-N
XLogP0.68
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900974
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123338417
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76901722) is (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC1CCC(N2CCNCC2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LVKWSYSNJHCTLZ-PVARCSIZSA-N. The full InChI is InChI=1S/C21H30BN3O5/c26-19(12-14-4-6-16(7-5-14)25-10-8-23-9-11-25)24-18-13-15-2-1-3-17(21(27)28)20(15)30-22(18)29/h1-3,14,16,18,23,29H,4-13H2,(H,24,26)(H,27,28)/t14?,16?,18-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 415.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76901722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).