1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

C13H23NO3 — CID 66599643

IUPAC1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(CC(N)=O)(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-8(2)10-5-4-9(3)6-13(10,12(16)17)7-11(14)15/h8-10H,4-7H2,1-3H3,(H2,14,15)(H,16,17)
InChIKeyQWRBQQVYENGTAR-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.03
Rot. Bonds4

About 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 66599643) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID66599643
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(CC(N)=O)(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-8(2)10-5-4-9(3)6-13(10,12(16)17)7-11(14)15/h8-10H,4-7H2,1-3H3,(H2,14,15)(H,16,17)
InChIKeyQWRBQQVYENGTAR-UHFFFAOYSA-N
XLogP2.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(1-carbamoyl-5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 68627782
2-[1-(ethylamino)-5-methyl-2-propan-2-ylcyclohexyl]acetamide
CID 65233567
1-[(2S)-2-amino-2-cyclohexylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775967
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800
cis-(1R,2S)-1-(aminomethyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 92851533
2-[5-methyl-1-(methylamino)-2-propan-2-ylcyclohexyl]acetic acid
CID 65236938
1-ethyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83826508
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 57200441
1-(butan-2-ylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 54908142
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
1-(cyclopentylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 55027769

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 66599643) is 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is CC1CCC(C(C)C)C(CC(N)=O)(C(=O)O)C1.
What is the InChIKey of 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is QWRBQQVYENGTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)10-5-4-9(3)6-13(10,12(16)17)7-11(14)15/h8-10H,4-7H2,1-3H3,(H2,14,15)(H,16,17).
What are the key properties of 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66599643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).