oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate

C22H26N2O7 — CID 174892097

IUPACoxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
SMILESO=C(O)C(=O)O.O=COC(c1ccccc1)C1CCC(NOCc2ccccc2)CN1
InChIInChI=1S/C20H24N2O3.C2H2O4/c23-15-24-20(17-9-5-2-6-10-17)19-12-11-18(13-21-19)22-25-14-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,15,18-22H,11-14H2;(H,3,4)(H,5,6)
InChIKeyKSGFEGFZJMQIER-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.90
Rot. Bonds8

About oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate

oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate (PubChem CID 174892097) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate.

Molecular Properties

Compound Nameoxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
PubChem CID174892097
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Nameoxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
SMILESO=C(O)C(=O)O.O=COC(c1ccccc1)C1CCC(NOCc2ccccc2)CN1
InChIInChI=1S/C20H24N2O3.C2H2O4/c23-15-24-20(17-9-5-2-6-10-17)19-12-11-18(13-21-19)22-25-14-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,15,18-22H,11-14H2;(H,3,4)(H,5,6)
InChIKeyKSGFEGFZJMQIER-UHFFFAOYSA-N
XLogP1.90
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[phenyl-[(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
CID 175027979
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
CID 121468793
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
[phenyl(pyrrolidin-2-yl)methyl] formate
CID 174954003
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175024507

Frequently Asked Questions

What is the IUPAC name of oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate?
The IUPAC name of oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate (CID 174892097) is oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate.
What is the SMILES notation for oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate?
The canonical SMILES for oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate is O=C(O)C(=O)O.O=COC(c1ccccc1)C1CCC(NOCc2ccccc2)CN1.
What is the InChIKey of oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate?
The InChIKey is KSGFEGFZJMQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C2H2O4/c23-15-24-20(17-9-5-2-6-10-17)19-12-11-18(13-21-19)22-25-14-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,15,18-22H,11-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate?
oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate has a molecular weight of 430.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate is sourced from PubChem (CID 174892097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).