methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate

C12H22N2O3 — CID 63043974

IUPACmethyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C1CCCC(N)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17-3)14-10(15)8-5-4-6-9(13)7-8/h8-9H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyIYGJXPICDMBKJA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.57
Rot. Bonds3

About methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate

methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate (PubChem CID 63043974) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate
PubChem CID63043974
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C1CCCC(N)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17-3)14-10(15)8-5-4-6-9(13)7-8/h8-9H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyIYGJXPICDMBKJA-UHFFFAOYSA-N
XLogP0.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-aminocyclopentanecarbonyl)amino]-2-methylpropanoate
CID 64823158
3-amino-N-(1-amino-2-cyclopropylpropan-2-yl)cyclohexane-1-carboxamide
CID 122080572
3-amino-N-(2,4,4-trimethylpentan-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119674765
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-methylpropanoate
CID 79527399
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
3-amino-N-(2-methylpentan-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119763282
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]cyclohexane-1-carboxamide
CID 63045589
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-methoxy-2-methylpropanoate;hydrochloride
CID 119815286
methyl 3-[(3-aminocyclopentanecarbonyl)amino]-2,2-dimethylpropanoate
CID 119789350
3-amino-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)cyclohexane-1-carboxamide
CID 119778147
3-amino-N-cyclopropylcyclohexane-1-carboxamide
CID 18071393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate (CID 63043974) is methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C1CCCC(N)C1.
What is the InChIKey of methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate?
The InChIKey is IYGJXPICDMBKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,11(16)17-3)14-10(15)8-5-4-6-9(13)7-8/h8-9H,4-7,13H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate?
methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate has a molecular weight of 242.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminocyclohexanecarbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 63043974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).