1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

C12H21N3O5 — CID 83204760

IUPAC1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCCOC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-8-2-4-12(5-3-8,9(16)17)15-11(19)14-6-7-20-10(13)18/h8H,2-7H2,1H3,(H2,13,18)(H,16,17)(H2,14,15,19)
InChIKeyDYHDEZUICVCHQW-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.41
Rot. Bonds5

About 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 83204760) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID83204760
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCCOC(N)=O)(C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-8-2-4-12(5-3-8,9(16)17)15-11(19)14-6-7-20-10(13)18/h8H,2-7H2,1H3,(H2,13,18)(H,16,17)(H2,14,15,19)
InChIKeyDYHDEZUICVCHQW-UHFFFAOYSA-N
XLogP0.41
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115942365
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263
1-[2-(carbamoylamino)ethylcarbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
CID 83113849
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61202421
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 81088836
1-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 106239374
1-(2-cyclopentyloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63832820
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161377
1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 82943619

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 83204760) is 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NCCOC(N)=O)(C(=O)O)CC1.
What is the InChIKey of 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is DYHDEZUICVCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-8-2-4-12(5-3-8,9(16)17)15-11(19)14-6-7-20-10(13)18/h8H,2-7H2,1H3,(H2,13,18)(H,16,17)(H2,14,15,19).
What are the key properties of 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83204760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).