4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid

C13H14N2O7 — CID 119238888

IUPAC4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)COc2cccc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C13H14N2O7/c16-12(14-4-5-21-11(7-14)13(17)18)8-22-10-3-1-2-9(6-10)15(19)20/h1-3,6,11H,4-5,7-8H2,(H,17,18)
InChIKeyYIBRKADTHGUAMQ-UHFFFAOYSA-N
MW310.26 g/mol
LogP0.29
Rot. Bonds5

About 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid

4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid (PubChem CID 119238888) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
PubChem CID119238888
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)COc2cccc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C13H14N2O7/c16-12(14-4-5-21-11(7-14)13(17)18)8-22-10-3-1-2-9(6-10)15(19)20/h1-3,6,11H,4-5,7-8H2,(H,17,18)
InChIKeyYIBRKADTHGUAMQ-UHFFFAOYSA-N
XLogP0.29
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.29
H-Bond Donors ≤ 51
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

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
4-[2-(6-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxylic acid
CID 119238762
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 38113514

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid (CID 119238888) is 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)COc2cccc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid?
The InChIKey is YIBRKADTHGUAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7/c16-12(14-4-5-21-11(7-14)13(17)18)8-22-10-3-1-2-9(6-10)15(19)20/h1-3,6,11H,4-5,7-8H2,(H,17,18).
What are the key properties of 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid?
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid has a molecular weight of 310.26 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).