methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate

C21H22N2O4 — CID 146592648

IUPACmethyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C[C@@H](ONC(=O)Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)23-14-8-13-18(20(23)17-11-6-3-7-12-17)27-22-19(24)15-16-9-4-2-5-10-16/h2-13,18,20H,14-15H2,1H3,(H,22,24)/t18-,20?/m1/s1
InChIKeyHITHURWLZGTBRS-QSVWIEALSA-N
MW366.42 g/mol
LogP3.03
Rot. Bonds5

About methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate

methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146592648) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID146592648
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C[C@@H](ONC(=O)Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)23-14-8-13-18(20(23)17-11-6-3-7-12-17)27-22-19(24)15-16-9-4-2-5-10-16/h2-13,18,20H,14-15H2,1H3,(H,22,24)/t18-,20?/m1/s1
InChIKeyHITHURWLZGTBRS-QSVWIEALSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 146592648) is methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C[C@@H](ONC(=O)Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HITHURWLZGTBRS-QSVWIEALSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-21(25)23-14-8-13-18(20(23)17-11-6-3-7-12-17)27-22-19(24)15-16-9-4-2-5-10-16/h2-13,18,20H,14-15H2,1H3,(H,22,24)/t18-,20?/m1/s1.
What are the key properties of methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).