[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

C11H14BN3O6 — CID 124668745

IUPAC[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESO=C(N[C@@H]1CNCCO1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14BN3O6/c16-11(14-10-6-13-1-2-21-10)7-3-8(12(17)18)5-9(4-7)15(19)20/h3-5,10,13,17-18H,1-2,6H2,(H,14,16)/t10-/m0/s1
InChIKeyGBMFYOXRMJLZRJ-JTQLQIEISA-N
MW295.06 g/mol
LogP-2.05
Rot. Bonds4

About [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid

[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 124668745) has the molecular formula C11H14BN3O6 and a molecular weight of 295.06 g/mol. Its IUPAC name is [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
PubChem CID124668745
Molecular FormulaC11H14BN3O6
Molecular Weight295.06 g/mol
Exact Mass295.10
IUPAC Name[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESO=C(N[C@@H]1CNCCO1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14BN3O6/c16-11(14-10-6-13-1-2-21-10)7-3-8(12(17)18)5-9(4-7)15(19)20/h3-5,10,13,17-18H,1-2,6H2,(H,14,16)/t10-/m0/s1
InChIKeyGBMFYOXRMJLZRJ-JTQLQIEISA-N
XLogP-2.05
TPSA133.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]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

3-chloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 115323738
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
CID 112701331
2,3-dichloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 107192102
[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid
CID 163370140
potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide
CID 163370139
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-(3-fluoro-5-nitrophenyl)morpholine-2-carboxamide
CID 107335167
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid (CID 124668745) is [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is O=C(N[C@@H]1CNCCO1)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
The InChIKey is GBMFYOXRMJLZRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BN3O6/c16-11(14-10-6-13-1-2-21-10)7-3-8(12(17)18)5-9(4-7)15(19)20/h3-5,10,13,17-18H,1-2,6H2,(H,14,16)/t10-/m0/s1.
What are the key properties of [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid?
[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 295.06 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 124668745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).