1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate

C16H20N2O6 — CID 175024507

IUPAC1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
SMILESCOC(=O)C(=O)OC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C16H20N2O6/c1-22-15(20)16(21)24-14(19)13-8-7-12(9-17-13)18-23-10-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyGHRQBVMOLQTASE-OLZOCXBDSA-N
MW336.34 g/mol
LogP0.07
Rot. Bonds5

About 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate

1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate (PubChem CID 175024507) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
PubChem CID175024507
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
SMILESCOC(=O)C(=O)OC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C16H20N2O6/c1-22-15(20)16(21)24-14(19)13-8-7-12(9-17-13)18-23-10-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyGHRQBVMOLQTASE-OLZOCXBDSA-N
XLogP0.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
tert-butyl 4-[[5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 123544484
benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
CID 121468793
methyl (2S,5R)-5-(phenylmethoxymethyl)piperidine-2-carboxylate
CID 159350997
methyl 5-(phenylmethoxymethyl)piperidine-2-carboxylate;hydrochloride
CID 171364018

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The IUPAC name of 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate (CID 175024507) is 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate.
What is the SMILES notation for 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The canonical SMILES for 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate is COC(=O)C(=O)OC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1.
What is the InChIKey of 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The InChIKey is GHRQBVMOLQTASE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-22-15(20)16(21)24-14(19)13-8-7-12(9-17-13)18-23-10-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate has a molecular weight of 336.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate is sourced from PubChem (CID 175024507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).