(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid

C15H18N2O6 — CID 122114872

IUPAC(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O6/c1-10-13(15(19)20)3-2-8-16(10)14(18)9-23-12-6-4-11(5-7-12)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyMICHYOBIKQSWKA-ZWNOBZJWSA-N
MW322.32 g/mol
LogP1.69
Rot. Bonds5

About (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 122114872) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID122114872
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O6/c1-10-13(15(19)20)3-2-8-16(10)14(18)9-23-12-6-4-11(5-7-12)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyMICHYOBIKQSWKA-ZWNOBZJWSA-N
XLogP1.69
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.69
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

(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144709
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
2-(4-aminophenoxy)-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 55040561
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-(4-nitrophenoxy)acetamide
CID 95272265
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid (CID 122114872) is (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is MICHYOBIKQSWKA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10-13(15(19)20)3-2-8-16(10)14(18)9-23-12-6-4-11(5-7-12)17(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).