4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid

C16H30N2O3 — CID 83142956

IUPAC4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCC(C)C(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-11-6-8-16(9-7-11,13(19)20)18-14(21)17-10-12(2)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyJPWGEUUNVTVZGH-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.00
Rot. Bonds4

About 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 83142956) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID83142956
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCC(C)C(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-11-6-8-16(9-7-11,13(19)20)18-14(21)17-10-12(2)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyJPWGEUUNVTVZGH-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,3-trimethylbutylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 83144099
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115942365
1-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 102907182
4-ethyl-1-(2-methylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 60710261
4-methyl-1-(pent-4-en-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113363979
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61202421
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 83142956) is 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NCC(C)C(C)(C)C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is JPWGEUUNVTVZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11-6-8-16(9-7-11,13(19)20)18-14(21)17-10-12(2)15(3,4)5/h11-12H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).