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

C17H23NO4S — CID 120977631

IUPAC3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccccc2SC)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO4S/c1-5-22-13-10-17(15(20)21,16(13,2)3)18-14(19)11-8-6-7-9-12(11)23-4/h6-9,13H,5,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyHCQAHOYPXKKFJM-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.80
Rot. Bonds6

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

3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120977631) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120977631
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccccc2SC)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO4S/c1-5-22-13-10-17(15(20)21,16(13,2)3)18-14(19)11-8-6-7-9-12(11)23-4/h6-9,13H,5,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyHCQAHOYPXKKFJM-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
CID 120700233
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699925
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-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid (CID 120977631) is 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccccc2SC)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is HCQAHOYPXKKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-5-22-13-10-17(15(20)21,16(13,2)3)18-14(19)11-8-6-7-9-12(11)23-4/h6-9,13H,5,10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.80, 6 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-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).