1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate

C21H24N2O4 — CID 67767224

IUPAC1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)N(C(=O)OCc2cccc(N)c2)C1
InChIInChI=1S/C21H24N2O4/c1-26-20(24)17-10-11-19(16-7-3-2-4-8-16)23(13-17)21(25)27-14-15-6-5-9-18(22)12-15/h2-9,12,17,19H,10-11,13-14,22H2,1H3
InChIKeyBVJCBHXNGUWAQG-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.53
Rot. Bonds4

About 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate

1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate (PubChem CID 67767224) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
PubChem CID67767224
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(c2ccccc2)N(C(=O)OCc2cccc(N)c2)C1
InChIInChI=1S/C21H24N2O4/c1-26-20(24)17-10-11-19(16-7-3-2-4-8-16)23(13-17)21(25)27-14-15-6-5-9-18(22)12-15/h2-9,12,17,19H,10-11,13-14,22H2,1H3
InChIKeyBVJCBHXNGUWAQG-UHFFFAOYSA-N
XLogP3.53
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate (CID 67767224) is 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate is COC(=O)C1CCC(c2ccccc2)N(C(=O)OCc2cccc(N)c2)C1.
What is the InChIKey of 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate?
The InChIKey is BVJCBHXNGUWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-20(24)17-10-11-19(16-7-3-2-4-8-16)23(13-17)21(25)27-14-15-6-5-9-18(22)12-15/h2-9,12,17,19H,10-11,13-14,22H2,1H3.
What are the key properties of 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate?
1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 67767224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).