(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide

C18H19N3O4 — CID 99814447

IUPAC(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCOC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H19N3O4/c22-18(19-15-6-8-16(9-7-15)21(23)24)20-10-11-25-13-17(20)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,19,22)/t17-/m0/s1
InChIKeyALUZEZMIVPMZCS-KRWDZBQOSA-N
MW341.37 g/mol
LogP3.07
Rot. Bonds4

About (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide

(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide (PubChem CID 99814447) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide
PubChem CID99814447
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCOC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H19N3O4/c22-18(19-15-6-8-16(9-7-15)21(23)24)20-10-11-25-13-17(20)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,19,22)/t17-/m0/s1
InChIKeyALUZEZMIVPMZCS-KRWDZBQOSA-N
XLogP3.07
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-morpholin-4-ylethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134086224
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
N'-benzyl-N-(4-nitrophenyl)morpholine-4-carboximidamide
CID 132838246
4-[(3-benzylmorpholine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024428
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
1-(3-benzylmorpholin-4-yl)-3-methylbutan-1-one
CID 110749916
(3R)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887206
3-methyl-N-phenylmorpholine-4-carboxamide
CID 47166676
(3S)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887208
2-(methylaminomethyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 115316419
2-[(3S)-4-benzyl-2-oxomorpholin-3-yl]-N-(4-nitrophenyl)acetamide
CID 40601796

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide?
The IUPAC name of (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide (CID 99814447) is (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide.
What is the SMILES notation for (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide?
The canonical SMILES for (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCOC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide?
The InChIKey is ALUZEZMIVPMZCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(19-15-6-8-16(9-7-15)21(23)24)20-10-11-25-13-17(20)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,19,22)/t17-/m0/s1.
What are the key properties of (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide?
(3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-N-(4-nitrophenyl)morpholine-4-carboxamide is sourced from PubChem (CID 99814447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).