3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

C18H33NO4 — CID 120700585

IUPAC3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCCCC(CC)CC(=O)NC1(C(=O)O)CC(OCC)C1(C)C
InChIInChI=1S/C18H33NO4/c1-6-9-10-13(7-2)11-15(20)19-18(16(21)22)12-14(23-8-3)17(18,4)5/h13-14H,6-12H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyGASJVTTXMVOTSC-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.37
Rot. Bonds10

About 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700585) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700585
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCCCC(CC)CC(=O)NC1(C(=O)O)CC(OCC)C1(C)C
InChIInChI=1S/C18H33NO4/c1-6-9-10-13(7-2)11-15(20)19-18(16(21)22)12-14(23-8-3)17(18,4)5/h13-14H,6-12H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyGASJVTTXMVOTSC-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopentanecarbonylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699357
1-(3-cyclopropylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700240
3-ethoxy-1-[3-(4-ethylphenyl)butanoylamino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699687
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700400
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700441
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700132
1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699694
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699286
1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699925
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700585) is 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is CCCCC(CC)CC(=O)NC1(C(=O)O)CC(OCC)C1(C)C.
What is the InChIKey of 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is GASJVTTXMVOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-9-10-13(7-2)11-15(20)19-18(16(21)22)12-14(23-8-3)17(18,4)5/h13-14H,6-12H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).