propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C16H19BN2O5 — CID 140739781

IUPACpropyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC#N)C2
InChIInChI=1S/C16H19BN2O5/c1-2-9-23-16(21)12-6-3-5-11-10-13(17(22)24-15(11)12)19-14(20)7-4-8-18/h3,5-6,13,22H,2,4,7,9-10H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyPIZGEEGSFSPBFB-ZDUSSCGKSA-N
MW330.15 g/mol
LogP1.00
Rot. Bonds6

About propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140739781) has the molecular formula C16H19BN2O5 and a molecular weight of 330.15 g/mol. Its IUPAC name is propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namepropyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140739781
Molecular FormulaC16H19BN2O5
Molecular Weight330.15 g/mol
Exact Mass330.14
IUPAC Namepropyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC#N)C2
InChIInChI=1S/C16H19BN2O5/c1-2-9-23-16(21)12-6-3-5-11-10-13(17(22)24-15(11)12)19-14(20)7-4-8-18/h3,5-6,13,22H,2,4,7,9-10H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyPIZGEEGSFSPBFB-ZDUSSCGKSA-N
XLogP1.00
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-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

ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 131749796
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583

Frequently Asked Questions

What is the IUPAC name of propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140739781) is propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC#N)C2.
What is the InChIKey of propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is PIZGEEGSFSPBFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BN2O5/c1-2-9-23-16(21)12-6-3-5-11-10-13(17(22)24-15(11)12)19-14(20)7-4-8-18/h3,5-6,13,22H,2,4,7,9-10H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140739781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).