4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid

C14H18N2O5 — CID 65067117

IUPAC4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCc1ccc(C(C)N2CCOC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-3-4-11(7-12(9)16(19)20)10(2)15-5-6-21-13(8-15)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZIEWMDJIWMEAJN-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.75
Rot. Bonds4

About 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid

4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid (PubChem CID 65067117) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
PubChem CID65067117
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCc1ccc(C(C)N2CCOC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-3-4-11(7-12(9)16(19)20)10(2)15-5-6-21-13(8-15)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZIEWMDJIWMEAJN-UHFFFAOYSA-N
XLogP1.75
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067562
4-[1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
CID 65067070
(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
CID 129371945
4-[1-[4-(2-methylpropyl)phenyl]ethyl]morpholine-2-carboxylic acid
CID 65067615
3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 63863675
4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 103575508
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
4-[1-(1,3-dimethylpyrazol-4-yl)ethyl]morpholine-2-carboxylic acid
CID 65197311
4-[1-(2-fluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067273
cyclopropyl-[(2R)-4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]morpholin-2-yl]methanone
CID 124737738
phenyl-[(2R)-4-[(1S)-1-phenylethyl]morpholin-2-yl]methanone
CID 71094651
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid (CID 65067117) is 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid is Cc1ccc(C(C)N2CCOC(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid?
The InChIKey is ZIEWMDJIWMEAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-3-4-11(7-12(9)16(19)20)10(2)15-5-6-21-13(8-15)14(17)18/h3-4,7,10,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid?
4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 65067117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).