[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate

C18H20N2O5 — CID 11290873

IUPAC[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
SMILESC[C@@H](N[C@H](CO)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H20N2O5/c1-13(14-5-3-2-4-6-14)19-16(11-21)12-25-18(22)15-7-9-17(10-8-15)20(23)24/h2-10,13,16,19,21H,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyASEOPVWRAJYDBY-CZUORRHYSA-N
MW344.37 g/mol
LogP2.46
Rot. Bonds8

About [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate

[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate (PubChem CID 11290873) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
PubChem CID11290873
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
SMILESC[C@@H](N[C@H](CO)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H20N2O5/c1-13(14-5-3-2-4-6-14)19-16(11-21)12-25-18(22)15-7-9-17(10-8-15)20(23)24/h2-10,13,16,19,21H,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyASEOPVWRAJYDBY-CZUORRHYSA-N
XLogP2.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate
CID 15438258
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
N-benzhydryl-4-nitrobenzamide
CID 676068

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate (CID 11290873) is [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate is C[C@@H](N[C@H](CO)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate?
The InChIKey is ASEOPVWRAJYDBY-CZUORRHYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-13(14-5-3-2-4-6-14)19-16(11-21)12-25-18(22)15-7-9-17(10-8-15)20(23)24/h2-10,13,16,19,21H,11-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate?
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate has a molecular weight of 344.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate is sourced from PubChem (CID 11290873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).