bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate

C28H34N4O8 — CID 175028202

IUPACbis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
SMILESO=C(OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1)C(=O)OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C28H34N4O8/c33-25(23-13-11-21(15-29-23)31-37-17-19-7-3-1-4-8-19)39-27(35)28(36)40-26(34)24-14-12-22(16-30-24)32-38-18-20-9-5-2-6-10-20/h1-10,21-24,29-32H,11-18H2/t21-,22-,23-,24-/m1/s1
InChIKeyMFKBBAFAUDJCMU-MOUTVQLLSA-N
MW554.60 g/mol
LogP0.81
Rot. Bonds10

About bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate

bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate (PubChem CID 175028202) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate.

Molecular Properties

Compound Namebis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
PubChem CID175028202
Molecular FormulaC28H34N4O8
Molecular Weight554.60 g/mol
Exact Mass554.24
IUPAC Namebis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
SMILESO=C(OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1)C(=O)OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C28H34N4O8/c33-25(23-13-11-21(15-29-23)31-37-17-19-7-3-1-4-8-19)39-27(35)28(36)40-26(34)24-14-12-22(16-30-24)32-38-18-20-9-5-2-6-10-20/h1-10,21-24,29-32H,11-18H2/t21-,22-,23-,24-/m1/s1
InChIKeyMFKBBAFAUDJCMU-MOUTVQLLSA-N
XLogP0.81
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175024507
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid;sulfuric acid
CID 130300136
benzyl [(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl] carbonate;oxalic acid
CID 121468793
tert-butyl 4-[[5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 123544484
oxalic acid;[phenyl-[5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
CID 174892097
methyl (2S,5R)-5-(phenylmethoxymethyl)piperidine-2-carboxylate
CID 159350997

Frequently Asked Questions

What is the IUPAC name of bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The IUPAC name of bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate (CID 175028202) is bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate.
What is the SMILES notation for bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The canonical SMILES for bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate is O=C(OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1)C(=O)OC(=O)[C@H]1CC[C@@H](NOCc2ccccc2)CN1.
What is the InChIKey of bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
The InChIKey is MFKBBAFAUDJCMU-MOUTVQLLSA-N. The full InChI is InChI=1S/C28H34N4O8/c33-25(23-13-11-21(15-29-23)31-37-17-19-7-3-1-4-8-19)39-27(35)28(36)40-26(34)24-14-12-22(16-30-24)32-38-18-20-9-5-2-6-10-20/h1-10,21-24,29-32H,11-18H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate?
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate has a molecular weight of 554.60 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate is sourced from PubChem (CID 175028202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).