methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C16H18BN3O5 — CID 152922742

IUPACmethyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCn1ccnc1)C2
InChIInChI=1S/C16H18BN3O5/c1-24-16(22)12-4-2-3-11-9-13(17(23)25-15(11)12)19-14(21)5-7-20-8-6-18-10-20/h2-4,6,8,10,13,23H,5,7,9H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyUJKMQCIXVZEJAX-ZDUSSCGKSA-N
MW343.15 g/mol
LogP0.20
Rot. Bonds5

About methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 152922742) has the molecular formula C16H18BN3O5 and a molecular weight of 343.15 g/mol. Its IUPAC name is methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID152922742
Molecular FormulaC16H18BN3O5
Molecular Weight343.15 g/mol
Exact Mass343.13
IUPAC Namemethyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCn1ccnc1)C2
InChIInChI=1S/C16H18BN3O5/c1-24-16(22)12-4-2-3-11-9-13(17(23)25-15(11)12)19-14(21)5-7-20-8-6-18-10-20/h2-4,6,8,10,13,23H,5,7,9H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyUJKMQCIXVZEJAX-ZDUSSCGKSA-N
XLogP0.20
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate 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

4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 131749796
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658
propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739781
1-propan-2-yloxycarbonyloxyethyl 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925467
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
(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
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 152922742) is methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is COC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCn1ccnc1)C2.
What is the InChIKey of methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is UJKMQCIXVZEJAX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18BN3O5/c1-24-16(22)12-4-2-3-11-9-13(17(23)25-15(11)12)19-14(21)5-7-20-8-6-18-10-20/h2-4,6,8,10,13,23H,5,7,9H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 343.15 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-hydroxy-3-(3-imidazol-1-ylpropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 152922742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).