benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid

C22H26N2O8 — CID 121468793

IUPACbenzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
SMILESO=C(O)C(=O)O.O=C(OCc1ccccc1)O[C@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C20H24N2O4.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)26-19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyWMZUVWMZXMYMGA-VOMIJIAVSA-N
MW446.46 g/mol
LogP2.29
Rot. Bonds7

About benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid

benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid (PubChem CID 121468793) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid.

Molecular Properties

Compound Namebenzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
PubChem CID121468793
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Namebenzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
SMILESO=C(O)C(=O)O.O=C(OCc1ccccc1)O[C@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C20H24N2O4.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)26-19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyWMZUVWMZXMYMGA-VOMIJIAVSA-N
XLogP2.29
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
CID 174892097
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175024507
[phenyl-[(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
CID 175027979
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70401750

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid?
The IUPAC name of benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid (CID 121468793) is benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid.
What is the SMILES notation for benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid?
The canonical SMILES for benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid is O=C(O)C(=O)O.O=C(OCc1ccccc1)O[C@H]1CC[C@@H](NOCc2ccccc2)CN1.
What is the InChIKey of benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid?
The InChIKey is WMZUVWMZXMYMGA-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H24N2O4.C2H2O4/c23-20(24-14-16-7-3-1-4-8-16)26-19-12-11-18(13-21-19)22-25-15-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-19,21-22H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1.
What are the key properties of benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid?
benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid has a molecular weight of 446.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid is sourced from PubChem (CID 121468793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).