[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid

C13H19BN2O3 — CID 175486235

IUPAC[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(N2CCN3CCOC[C@@H]3C2)cc1
InChIInChI=1S/C13H19BN2O3/c17-14(18)11-1-3-12(4-2-11)16-6-5-15-7-8-19-10-13(15)9-16/h1-4,13,17-18H,5-10H2/t13-/m0/s1
InChIKeyUEWNZHHOVKMSAW-ZDUSSCGKSA-N
MW262.12 g/mol
LogP-1.11
Rot. Bonds2

About [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid

[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid (PubChem CID 175486235) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid
PubChem CID175486235
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Name[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(N2CCN3CCOC[C@@H]3C2)cc1
InChIInChI=1S/C13H19BN2O3/c17-14(18)11-1-3-12(4-2-11)16-6-5-15-7-8-19-10-13(15)9-16/h1-4,13,17-18H,5-10H2/t13-/m0/s1
InChIKeyUEWNZHHOVKMSAW-ZDUSSCGKSA-N
XLogP-1.11
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic 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

(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 170554889
8-(2,3-dihydro-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 123638676
2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
CID 122652817
(9aR)-8-(2-phenylmethoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171782007
(9aS)-8-(6-chloropyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 138543962
N'-hydroxy-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 76986915
(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 161070530
(4-piperidin-1-ylphenyl)boronic acid;hydrochloride
CID 44754903
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63174659
8-(1-benzyl-4,5-dihydroimidazol-2-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;hydroiodide
CID 166351025
2-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 63170463

Frequently Asked Questions

What is the IUPAC name of [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid?
The IUPAC name of [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid (CID 175486235) is [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid?
The canonical SMILES for [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid is OB(O)c1ccc(N2CCN3CCOC[C@@H]3C2)cc1.
What is the InChIKey of [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid?
The InChIKey is UEWNZHHOVKMSAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19BN2O3/c17-14(18)11-1-3-12(4-2-11)16-6-5-15-7-8-19-10-13(15)9-16/h1-4,13,17-18H,5-10H2/t13-/m0/s1.
What are the key properties of [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid?
[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid has a molecular weight of 262.12 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid is sourced from PubChem (CID 175486235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).