(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid

C14H15ClN2O6 — CID 120536229

IUPAC(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)CC(C(=O)O)O1
InChIInChI=1S/C14H15ClN2O6/c1-8-6-16(7-12(23-8)14(19)20)13(18)4-9-2-3-10(17(21)22)5-11(9)15/h2-3,5,8,12H,4,6-7H2,1H3,(H,19,20)/t8-,12?/m1/s1
InChIKeyANWFLKLNWPBFOR-SZSXPDSJSA-N
MW342.74 g/mol
LogP1.49
Rot. Bonds4

About (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid

(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid (PubChem CID 120536229) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
PubChem CID120536229
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)CC(C(=O)O)O1
InChIInChI=1S/C14H15ClN2O6/c1-8-6-16(7-12(23-8)14(19)20)13(18)4-9-2-3-10(17(21)22)5-11(9)15/h2-3,5,8,12H,4,6-7H2,1H3,(H,19,20)/t8-,12?/m1/s1
InChIKeyANWFLKLNWPBFOR-SZSXPDSJSA-N
XLogP1.49
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.49
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

2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
(6R)-4-[2-(2-chloro-6-methoxyphenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120689579
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
(6R)-6-methyl-4-(2-methyl-5-nitropyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 120535983
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
(6R)-4-[2-[4-(ethylsulfamoyl)phenyl]acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536013
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid?
The IUPAC name of (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid (CID 120536229) is (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid.
What is the SMILES notation for (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid?
The canonical SMILES for (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid is C[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)CC(C(=O)O)O1.
What is the InChIKey of (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid?
The InChIKey is ANWFLKLNWPBFOR-SZSXPDSJSA-N. The full InChI is InChI=1S/C14H15ClN2O6/c1-8-6-16(7-12(23-8)14(19)20)13(18)4-9-2-3-10(17(21)22)5-11(9)15/h2-3,5,8,12H,4,6-7H2,1H3,(H,19,20)/t8-,12?/m1/s1.
What are the key properties of (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid?
(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid has a molecular weight of 342.74 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid is sourced from PubChem (CID 120536229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).