1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C16H19BrFNO4 — CID 120699249

IUPAC1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(F)cc(Br)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19BrFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-10(17)7-11(18)6-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWQBOEBWCTITLCG-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.98
Rot. Bonds5

About 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699249) has the molecular formula C16H19BrFNO4 and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699249
Molecular FormulaC16H19BrFNO4
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(F)cc(Br)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19BrFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-10(17)7-11(18)6-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWQBOEBWCTITLCG-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
1-[(4-bromothiophene-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700420
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700175
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699249) is 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(F)cc(Br)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WQBOEBWCTITLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO4/c1-4-23-12-8-16(14(21)22,15(12,2)3)19-13(20)9-5-10(17)7-11(18)6-9/h5-7,12H,4,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 388.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).