4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid

C13H24N2O4 — CID 113450614

IUPAC4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(2)19-8-7-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWESMRHMTAPJKRM-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds6

About 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 113450614) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID113450614
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9(2)19-8-7-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWESMRHMTAPJKRM-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
cis-(1R,3S)-3-(2-ethoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319333
4-[2-(3,5-dimethoxyphenoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006870
cis-(1R,3S)-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319589
4-[(2-methoxy-2-oxoethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183538
N-cyclopropyl-2-(2-propan-2-yloxyethylamino)acetamide
CID 60697253
cis-(1R,3S)-3-(3-propan-2-yloxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120678543
cis-(1R,3S)-3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319606
3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032046
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229868

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 113450614) is 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid is CC(C)OCCNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is WESMRHMTAPJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)19-8-7-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113450614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).