1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C14H23N3O3 — CID 63228445

IUPAC1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N(C)C(C)CC#N)(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-10-4-7-14(8-5-10,12(18)19)16-13(20)17(3)11(2)6-9-15/h10-11H,4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyPWGUKRXENATIEX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.96
Rot. Bonds4

About 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63228445) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID63228445
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N(C)C(C)CC#N)(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-10-4-7-14(8-5-10,12(18)19)16-13(20)17(3)11(2)6-9-15/h10-11H,4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyPWGUKRXENATIEX-UHFFFAOYSA-N
XLogP1.96
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61184362
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-methyl-1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63958332
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 113426147
1-[[2-(butan-2-ylamino)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161182
1-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63954830
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-[[1-cyclopropylethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61201945

Frequently Asked Questions

What is the IUPAC name of 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 63228445) is 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)N(C)C(C)CC#N)(C(=O)O)CC1.
What is the InChIKey of 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is PWGUKRXENATIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-4-7-14(8-5-10,12(18)19)16-13(20)17(3)11(2)6-9-15/h10-11H,4-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63228445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).