carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine

C39H56N3O7Pd- — CID 169426828

IUPACcarbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine
SMILESCCOC(=O)C=O.CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1.CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.C[C@@H](N)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C17H21NO2.C9H15NO2.C8H11N.C4H6O3.CH3.Pd/c1-3-20-17(19)16-14-9-10-15(11-14)18(16)12(2)13-7-5-4-6-8-13;1-2-12-9(11)8-6-3-4-7(5-6)10-8;1-7(9)8-5-3-2-4-6-8;1-2-7-4(6)3-5;;/h4-10,12,14-16H,3,11H2,1-2H3;6-8,10H,2-5H2,1H3;2-7H,9H2,1H3;3H,2H2,1H3;1H3;/q;;;;-1;/t12-,14+,15-,16+;6-,7+,8-;7-;;;/m101.../s1
InChIKeyXUYBWGKKNVVERE-QMORXLKLSA-N
MW785.31 g/mol
LogP5.53
Rot. Bonds9

About carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine

carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine (PubChem CID 169426828) has the molecular formula C39H56N3O7Pd- and a molecular weight of 785.31 g/mol. Its IUPAC name is carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine.

Molecular Properties

Compound Namecarbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine
PubChem CID169426828
Molecular FormulaC39H56N3O7Pd-
Molecular Weight785.31 g/mol
Exact Mass784.32
IUPAC Namecarbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine
SMILESCCOC(=O)C=O.CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1.CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.C[C@@H](N)c1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C17H21NO2.C9H15NO2.C8H11N.C4H6O3.CH3.Pd/c1-3-20-17(19)16-14-9-10-15(11-14)18(16)12(2)13-7-5-4-6-8-13;1-2-12-9(11)8-6-3-4-7(5-6)10-8;1-7(9)8-5-3-2-4-6-8;1-2-7-4(6)3-5;;/h4-10,12,14-16H,3,11H2,1-2H3;6-8,10H,2-5H2,1H3;2-7H,9H2,1H3;3H,2H2,1H3;1H3;/q;;;;-1;/t12-,14+,15-,16+;6-,7+,8-;7-;;;/m101.../s1
InChIKeyXUYBWGKKNVVERE-QMORXLKLSA-N
XLogP5.53
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.31
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine?
The IUPAC name of carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine (CID 169426828) is carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine.
What is the SMILES notation for carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine?
The canonical SMILES for carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine is CCOC(=O)C=O.CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1.CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.C[C@@H](N)c1ccccc1.[CH3-].[Pd].
What is the InChIKey of carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine?
The InChIKey is XUYBWGKKNVVERE-QMORXLKLSA-N. The full InChI is InChI=1S/C17H21NO2.C9H15NO2.C8H11N.C4H6O3.CH3.Pd/c1-3-20-17(19)16-14-9-10-15(11-14)18(16)12(2)13-7-5-4-6-8-13;1-2-12-9(11)8-6-3-4-7(5-6)10-8;1-7(9)8-5-3-2-4-6-8;1-2-7-4(6)3-5;;/h4-10,12,14-16H,3,11H2,1-2H3;6-8,10H,2-5H2,1H3;2-7H,9H2,1H3;3H,2H2,1H3;1H3;/q;;;;-1;/t12-,14+,15-,16+;6-,7+,8-;7-;;;/m101.../s1.
What are the key properties of carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine?
carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine has a molecular weight of 785.31 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine is sourced from PubChem (CID 169426828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).