4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid

C17H30N2O5 — CID 122024245

IUPAC4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(CO)(NC(=O)NC2CCC(C(=O)O)CC2)C1(C)C
InChIInChI=1S/C17H30N2O5/c1-4-24-13-9-17(10-20,16(13,2)3)19-15(23)18-12-7-5-11(6-8-12)14(21)22/h11-13,20H,4-10H2,1-3H3,(H,21,22)(H2,18,19,23)
InChIKeyZDCCUAWCMFHATN-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.50
Rot. Bonds6

About 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024245) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024245
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(CO)(NC(=O)NC2CCC(C(=O)O)CC2)C1(C)C
InChIInChI=1S/C17H30N2O5/c1-4-24-13-9-17(10-20,16(13,2)3)19-15(23)18-12-7-5-11(6-8-12)14(21)22/h11-13,20H,4-10H2,1-3H3,(H,21,22)(H2,18,19,23)
InChIKeyZDCCUAWCMFHATN-UHFFFAOYSA-N
XLogP1.50
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122024245) is 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid is CCOC1CC(CO)(NC(=O)NC2CCC(C(=O)O)CC2)C1(C)C.
What is the InChIKey of 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZDCCUAWCMFHATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-4-24-13-9-17(10-20,16(13,2)3)19-15(23)18-12-7-5-11(6-8-12)14(21)22/h11-13,20H,4-10H2,1-3H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).