methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid

C27H34N2O8 — CID 88677030

IUPACmethyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid
SMILESCOC(=O)C1(N(OCc2ccccc2)C(C)=O)CCN(CC(C)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O4.C2H2O4/c1-20(23-12-8-5-9-13-23)18-26-16-14-25(15-17-26,24(29)30-3)27(21(2)28)31-19-22-10-6-4-7-11-22;3-1(4)2(5)6/h4-13,20H,14-19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVEAVZZUKXMBSRE-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.93
Rot. Bonds8

About methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid

methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid (PubChem CID 88677030) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid
PubChem CID88677030
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Namemethyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid
SMILESCOC(=O)C1(N(OCc2ccccc2)C(C)=O)CCN(CC(C)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O4.C2H2O4/c1-20(23-12-8-5-9-13-23)18-26-16-14-25(15-17-26,24(29)30-3)27(21(2)28)31-19-22-10-6-4-7-11-22;3-1(4)2(5)6/h4-13,20H,14-19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVEAVZZUKXMBSRE-UHFFFAOYSA-N
XLogP2.93
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidine-4-carboxylate);oxalic acid
CID 173411924
bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
CID 173411863
N-phenylmethoxy-N-[1-(2-phenylpropyl)piperidin-4-yl]acetamide
CID 23324758
benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
CID 23324776
methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate
CID 68960301
methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
2-(dimethylamino)-8-[(2R)-2-phenylpropyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 95046372
bis[4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-4-methoxycarbonyl-1-(3-methylbutyl)piperidin-1-ium-1-yl] oxalate
CID 57251439
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl (2R,8R)-2-phenylmethoxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 164890666
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid?
The IUPAC name of methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid (CID 88677030) is methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid?
The canonical SMILES for methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid is COC(=O)C1(N(OCc2ccccc2)C(C)=O)CCN(CC(C)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid?
The InChIKey is VEAVZZUKXMBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4.C2H2O4/c1-20(23-12-8-5-9-13-23)18-26-16-14-25(15-17-26,24(29)30-3)27(21(2)28)31-19-22-10-6-4-7-11-22;3-1(4)2(5)6/h4-13,20H,14-19H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid?
methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid has a molecular weight of 514.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 88677030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).