3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid

C20H29NO5 — CID 120699423

IUPAC3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(COC(C)C)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H29NO5/c1-6-25-16-11-20(18(23)24,19(16,4)5)21-17(22)15-9-7-14(8-10-15)12-26-13(2)3/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyADRVUUPEMIUHJB-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.00
Rot. Bonds8

About 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120699423) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120699423
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(COC(C)C)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H29NO5/c1-6-25-16-11-20(18(23)24,19(16,4)5)21-17(22)15-9-7-14(8-10-15)12-26-13(2)3/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyADRVUUPEMIUHJB-UHFFFAOYSA-N
XLogP3.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-1-[3-(4-ethylphenyl)butanoylamino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699687
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699452
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120699758

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid (CID 120699423) is 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(COC(C)C)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ADRVUUPEMIUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-6-25-16-11-20(18(23)24,19(16,4)5)21-17(22)15-9-7-14(8-10-15)12-26-13(2)3/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).