ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate

C27H48N2O6Pd — CID 158606439

IUPACethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate
SMILESCCOC(=O)C1CCC(C)CC1N.CCOC(=O)C1CCC(C)CC1NCc1ccccc1.O.O.[Pd]
InChIInChI=1S/C17H25NO2.C10H19NO2.2H2O.Pd/c1-3-20-17(19)15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-3-13-10(12)8-5-4-7(2)6-9(8)11;;;/h4-8,13,15-16,18H,3,9-12H2,1-2H3;7-9H,3-6,11H2,1-2H3;2*1H2;
InChIKeyLVMYZRYSPKOVED-UHFFFAOYSA-N
MW603.11 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate

ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate (PubChem CID 158606439) has the molecular formula C27H48N2O6Pd and a molecular weight of 603.11 g/mol. Its IUPAC name is ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate.

Molecular Properties

Compound Nameethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate
PubChem CID158606439
Molecular FormulaC27H48N2O6Pd
Molecular Weight603.11 g/mol
Exact Mass602.25
IUPAC Nameethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate
SMILESCCOC(=O)C1CCC(C)CC1N.CCOC(=O)C1CCC(C)CC1NCc1ccccc1.O.O.[Pd]
InChIInChI=1S/C17H25NO2.C10H19NO2.2H2O.Pd/c1-3-20-17(19)15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-3-13-10(12)8-5-4-7(2)6-9(8)11;;;/h4-8,13,15-16,18H,3,9-12H2,1-2H3;7-9H,3-6,11H2,1-2H3;2*1H2;
InChIKeyLVMYZRYSPKOVED-UHFFFAOYSA-N
XLogP2.81
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.11
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate with MolForge

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Related Compounds

ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
ethyl (2S)-5-(benzylamino)piperidine-2-carboxylate
CID 175512442
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
CID 171371464
N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate?
The IUPAC name of ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate (CID 158606439) is ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate.
What is the SMILES notation for ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate?
The canonical SMILES for ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate is CCOC(=O)C1CCC(C)CC1N.CCOC(=O)C1CCC(C)CC1NCc1ccccc1.O.O.[Pd].
What is the InChIKey of ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate?
The InChIKey is LVMYZRYSPKOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C10H19NO2.2H2O.Pd/c1-3-20-17(19)15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-3-13-10(12)8-5-4-7(2)6-9(8)11;;;/h4-8,13,15-16,18H,3,9-12H2,1-2H3;7-9H,3-6,11H2,1-2H3;2*1H2;.
What are the key properties of ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate?
ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate has a molecular weight of 603.11 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate is sourced from PubChem (CID 158606439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).