(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H14BF2NO5 — CID 140925420

IUPAC(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H14BF2NO5/c1-2-13(15,16)12(20)17-9-6-7-4-3-5-8(11(18)19)10(7)22-14(9)21/h3-5,9,21H,2,6H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyLAKOTTNHHSZGJO-VIFPVBQESA-N
MW313.06 g/mol
LogP0.87
Rot. Bonds4

About (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140925420) has the molecular formula C13H14BF2NO5 and a molecular weight of 313.06 g/mol. Its IUPAC name is (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140925420
Molecular FormulaC13H14BF2NO5
Molecular Weight313.06 g/mol
Exact Mass313.09
IUPAC Name(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H14BF2NO5/c1-2-13(15,16)12(20)17-9-6-7-4-3-5-8(11(18)19)10(7)22-14(9)21/h3-5,9,21H,2,6H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyLAKOTTNHHSZGJO-VIFPVBQESA-N
XLogP0.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.06
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-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

benzyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329130
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
2-morpholin-4-ylethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329139
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718757
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271259

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140925420) is (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCC(F)(F)C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LAKOTTNHHSZGJO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BF2NO5/c1-2-13(15,16)12(20)17-9-6-7-4-3-5-8(11(18)19)10(7)22-14(9)21/h3-5,9,21H,2,6H2,1H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 313.06 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140925420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).