3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

C21H30N2O7 — CID 57271111

IUPAC3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCOCCC1(C(=O)O)C(C)NC(C)C(C(=O)O)(C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H30N2O7/c1-12(2)21(19(26)27)14(4)22-13(3)20(18(24)25,9-10-30-5)17(21)15-7-6-8-16(11-15)23(28)29/h6-8,11-14,17,22H,9-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyFJNVXGIXXGRNBL-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.89
Rot. Bonds8

About 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (PubChem CID 57271111) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
PubChem CID57271111
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCOCCC1(C(=O)O)C(C)NC(C)C(C(=O)O)(C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H30N2O7/c1-12(2)21(19(26)27)14(4)22-13(3)20(18(24)25,9-10-30-5)17(21)15-7-6-8-16(11-15)23(28)29/h6-8,11-14,17,22H,9-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyFJNVXGIXXGRNBL-UHFFFAOYSA-N
XLogP2.89
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823869
3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
CID 57214047
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823965
3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 57288325
2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57319632
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57168984
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57236143
3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57057847
(6R)-3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823875
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (CID 57271111) is 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is COCCC1(C(=O)O)C(C)NC(C)C(C(=O)O)(C(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The InChIKey is FJNVXGIXXGRNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-12(2)21(19(26)27)14(4)22-13(3)20(18(24)25,9-10-30-5)17(21)15-7-6-8-16(11-15)23(28)29/h6-8,11-14,17,22H,9-10H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57271111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).