butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C20H23BN2O5 — CID 131749796

IUPACbutyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1ccncc1)C2
InChIInChI=1S/C20H23BN2O5/c1-2-3-11-27-20(25)16-6-4-5-15-13-17(21(26)28-19(15)16)23-18(24)12-14-7-9-22-10-8-14/h4-10,17,26H,2-3,11-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyQSSXMARRWUCFFZ-KRWDZBQOSA-N
MW382.23 g/mol
LogP1.72
Rot. Bonds7

About butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 131749796) has the molecular formula C20H23BN2O5 and a molecular weight of 382.23 g/mol. Its IUPAC name is butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID131749796
Molecular FormulaC20H23BN2O5
Molecular Weight382.23 g/mol
Exact Mass382.17
IUPAC Namebutyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1ccncc1)C2
InChIInChI=1S/C20H23BN2O5/c1-2-3-11-27-20(25)16-6-4-5-15-13-17(21(26)28-19(15)16)23-18(24)12-14-7-9-22-10-8-14/h4-10,17,26H,2-3,11-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyQSSXMARRWUCFFZ-KRWDZBQOSA-N
XLogP1.72
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-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

butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739781
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
butyl (3R)-2-hydroxy-3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148862138
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
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
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 131749796) is butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1ccncc1)C2.
What is the InChIKey of butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is QSSXMARRWUCFFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BN2O5/c1-2-3-11-27-20(25)16-6-4-5-15-13-17(21(26)28-19(15)16)23-18(24)12-14-7-9-22-10-8-14/h4-10,17,26H,2-3,11-13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 382.23 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 131749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).