(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride

C13H21Cl2N3O2 — CID 156834463

IUPAC(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C13H19N3O2.2ClH/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10;;/h1-5,11-12,15-16H,6-9H2,(H2,14,17);2*1H/t11-,12+;;/m1../s1
InChIKeyVGUYCASYQTTXMS-QBKBNCOFSA-N
MW322.24 g/mol
LogP1.16
Rot. Bonds5

About (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride

(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride (PubChem CID 156834463) has the molecular formula C13H21Cl2N3O2 and a molecular weight of 322.24 g/mol. Its IUPAC name is (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
PubChem CID156834463
Molecular FormulaC13H21Cl2N3O2
Molecular Weight322.24 g/mol
Exact Mass321.10
IUPAC Name(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1
InChIInChI=1S/C13H19N3O2.2ClH/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10;;/h1-5,11-12,15-16H,6-9H2,(H2,14,17);2*1H/t11-,12+;;/m1../s1
InChIKeyVGUYCASYQTTXMS-QBKBNCOFSA-N
XLogP1.16
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
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-carboxylic acid;sulfuric acid
CID 130300136
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
1-O-methyl 2-O-[(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175024507
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
[phenyl-[(2S,5R)-5-(phenylmethoxyamino)piperidin-2-yl]methyl] formate
CID 175027979

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride (CID 156834463) is (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride is Cl.Cl.NC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1.
What is the InChIKey of (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride?
The InChIKey is VGUYCASYQTTXMS-QBKBNCOFSA-N. The full InChI is InChI=1S/C13H19N3O2.2ClH/c14-13(17)12-7-6-11(8-15-12)16-18-9-10-4-2-1-3-5-10;;/h1-5,11-12,15-16H,6-9H2,(H2,14,17);2*1H/t11-,12+;;/m1../s1.
What are the key properties of (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride?
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride has a molecular weight of 322.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 156834463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).