1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C18H24ClNO5 — CID 120699791

IUPAC1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2cc(Cl)ccc2OC)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24ClNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-8-12(19)6-7-13(11)24-4/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyPBPNEMDCUOQQFK-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.67
Rot. Bonds7

About 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699791) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699791
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2cc(Cl)ccc2OC)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24ClNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-8-12(19)6-7-13(11)24-4/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyPBPNEMDCUOQQFK-UHFFFAOYSA-N
XLogP2.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699573
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699286
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700441
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
3-ethoxy-1-[[2-(2-fluoro-5-methylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699491
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699293
1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699694
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587
trans-(1S,3S)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 100651941

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699791) is 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cc2cc(Cl)ccc2OC)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is PBPNEMDCUOQQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-8-12(19)6-7-13(11)24-4/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).