(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H26BNO5 — CID 147844111

IUPAC(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H26BNO5/c21-11-13-6-4-12(5-7-13)8-16(22)10-15-9-14-2-1-3-17(19(23)24)18(14)26-20(15)25/h1-3,12-13,15,25H,4-11,21H2,(H,23,24)/t12?,13?,15-/m1/s1
InChIKeyHTNZWVWNJCAYGQ-SSDMNJCBSA-N
MW359.23 g/mol
LogP2.28
Rot. Bonds6

About (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147844111) has the molecular formula C19H26BNO5 and a molecular weight of 359.23 g/mol. Its IUPAC name is (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID147844111
Molecular FormulaC19H26BNO5
Molecular Weight359.23 g/mol
Exact Mass359.19
IUPAC Name(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H26BNO5/c21-11-13-6-4-12(5-7-13)8-16(22)10-15-9-14-2-1-3-17(19(23)24)18(14)26-20(15)25/h1-3,12-13,15,25H,4-11,21H2,(H,23,24)/t12?,13?,15-/m1/s1
InChIKeyHTNZWVWNJCAYGQ-SSDMNJCBSA-N
XLogP2.28
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153087243
(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147561512
(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146870115
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
CID 158003465
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161160039
(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158794141
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one
CID 157107049

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147844111) is (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCC1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is HTNZWVWNJCAYGQ-SSDMNJCBSA-N. The full InChI is InChI=1S/C19H26BNO5/c21-11-13-6-4-12(5-7-13)8-16(22)10-15-9-14-2-1-3-17(19(23)24)18(14)26-20(15)25/h1-3,12-13,15,25H,4-11,21H2,(H,23,24)/t12?,13?,15-/m1/s1.
What are the key properties of (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 359.23 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147844111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).