3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid

C18H31NO4 — CID 120700400

IUPAC3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CC2CCCC(C)C2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H31NO4/c1-5-23-14-11-18(16(21)22,17(14,3)4)19-15(20)10-13-8-6-7-12(2)9-13/h12-14H,5-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyCYSDGQYYEIGWIX-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.98
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700400) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700400
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CC2CCCC(C)C2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H31NO4/c1-5-23-14-11-18(16(21)22,17(14,3)4)19-15(20)10-13-8-6-7-12(2)9-13/h12-14H,5-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyCYSDGQYYEIGWIX-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 120700400) is 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CC2CCCC(C)C2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is CYSDGQYYEIGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-23-14-11-18(16(21)22,17(14,3)4)19-15(20)10-13-8-6-7-12(2)9-13/h12-14H,5-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).