methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride

C22H34ClN3O6 — CID 158070992

IUPACmethyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1.Cl
InChIInChI=1S/C14H18N2O4.C8H15NO2.ClH/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-5-6-11(17)15-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);2-6,9H2,1H3;1H
InChIKeyREEODRFRUAHUAR-UHFFFAOYSA-N
MW471.98 g/mol
LogP2.22
Rot. Bonds4

About methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride

methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 158070992) has the molecular formula C22H34ClN3O6 and a molecular weight of 471.98 g/mol. Its IUPAC name is methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID158070992
Molecular FormulaC22H34ClN3O6
Molecular Weight471.98 g/mol
Exact Mass471.21
IUPAC Namemethyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1.Cl
InChIInChI=1S/C14H18N2O4.C8H15NO2.ClH/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-5-6-11(17)15-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);2-6,9H2,1H3;1H
InChIKeyREEODRFRUAHUAR-UHFFFAOYSA-N
XLogP2.22
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-[[2-(3-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclohexane-1-carboxylate
CID 71845332
1-(6-Oxo-1,6-dihydropyridine-3-carboxamido)cyclohexane-1-carboxylic acid
CID 24698201
methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 47141715
methyl 1-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 57672828
Methyl 1-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 67519671
Methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 67519871
Methyl 1-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 67519879
Methyl 1-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67519989
Methyl 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 67520082
Methyl 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67520162
Methyl 1-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67520227
Methyl 1-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67520456

Frequently Asked Questions

What is the IUPAC name of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride (CID 158070992) is methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1.Cl.
What is the InChIKey of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is REEODRFRUAHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4.C8H15NO2.ClH/c1-20-13(19)14(7-3-2-4-8-14)16-12(18)10-5-6-11(17)15-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)(H,16,18);2-6,9H2,1H3;1H.
What are the key properties of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 471.98 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[(6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 158070992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).