3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid

C21H31NO5 — CID 120700281

IUPAC3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)Oc2cccc(C(C)C)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H31NO5/c1-7-26-17-12-21(19(24)25,20(17,5)6)22-18(23)14(4)27-16-10-8-9-15(11-16)13(2)3/h8-11,13-14,17H,7,12H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyFWHQVWIIYJCPJV-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.35
Rot. Bonds8

About 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 120700281) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
PubChem CID120700281
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)Oc2cccc(C(C)C)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H31NO5/c1-7-26-17-12-21(19(24)25,20(17,5)6)22-18(23)14(4)27-16-10-8-9-15(11-16)13(2)3/h8-11,13-14,17H,7,12H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyFWHQVWIIYJCPJV-UHFFFAOYSA-N
XLogP3.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700100
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
N-butan-2-yl-2-(3-propan-2-ylphenoxy)propanamide
CID 134037762
3-ethoxy-1-[3-(4-ethylphenyl)butanoylamino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699687
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
cis-(1S,3R)-3-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120674983
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699286
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3-propan-2-ylphenoxy)propanamide
CID 119572861
N-(2-amino-2-phenylethyl)-2-(3-propan-2-ylphenoxy)propanamide
CID 119527740

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid (CID 120700281) is 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)C(C)Oc2cccc(C(C)C)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is FWHQVWIIYJCPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-26-17-12-21(19(24)25,20(17,5)6)22-18(23)14(4)27-16-10-8-9-15(11-16)13(2)3/h8-11,13-14,17H,7,12H2,1-6H3,(H,22,23)(H,24,25).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 3.35, 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-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).