cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid

C28H40FNO4 — CID 144996464

IUPACcyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid
SMILESC1CCC1.CCC1CC2CCCC(COc3cc(F)c(C(=O)NCC(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C24H32FNO4.C4H8/c1-2-15-8-16-4-3-7-24(11-15,12-16)14-30-21-10-20(25)19(9-18(21)17-5-6-17)23(29)26-13-22(27)28;1-2-4-3-1/h9-10,15-17H,2-8,11-14H2,1H3,(H,26,29)(H,27,28);1-4H2
InChIKeyMFFDHDSDCKLAIK-UHFFFAOYSA-N
MW473.63 g/mol
LogP6.45
Rot. Bonds8

About cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid

cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid (PubChem CID 144996464) has the molecular formula C28H40FNO4 and a molecular weight of 473.63 g/mol. Its IUPAC name is cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Namecyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid
PubChem CID144996464
Molecular FormulaC28H40FNO4
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Namecyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid
SMILESC1CCC1.CCC1CC2CCCC(COc3cc(F)c(C(=O)NCC(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C24H32FNO4.C4H8/c1-2-15-8-16-4-3-7-24(11-15,12-16)14-30-21-10-20(25)19(9-18(21)17-5-6-17)23(29)26-13-22(27)28;1-2-4-3-1/h9-10,15-17H,2-8,11-14H2,1H3,(H,26,29)(H,27,28);1-4H2
InChIKeyMFFDHDSDCKLAIK-UHFFFAOYSA-N
XLogP6.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid with MolForge

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Related Compounds

Krp-101
CID 9825046
2-(4-Methoxy-3-((4-phenoxybenzamido)methyl)benzyl)butanoic acid
CID 10113721
{[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzoyl]-methyl-amino}-acetic acid
CID 52933306
(5-Acetyl-2-methoxyphenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2417654
(S)-2-{5-[(4-Adamantan-1-yl-2-fluoro-benzoylamino)-methyl]-2-fluoro-4-propoxy-benzyl}-butyric acid
CID 25071332
2-[[5-[[[4-(1-Adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
CID 44587737
2-[[5-[[[4-(1-Adamantyl)benzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
CID 44587738
2-[[5-[[[4-(1-Adamantyl)-2-fluorobenzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid
CID 44587769
2-[[5-[[[4-(1-Adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
CID 44587770
(R)-2-{5-[(4-Adamantan-1-yl-2-fluoro-benzoylamino)-methyl]-2-fluoro-4-propoxy-benzyl}-butyric acid
CID 44587801
rac-2-(4-Methoxy-3-((4-phenethoxybenzamido)methyl)benzyl)butanoic acid
CID 54580529
(S)-2-(3-((4-(4-Fluorophenoxy)benzamido)methyl)-4-methoxybenzyl)butanoic acid
CID 54581535

Frequently Asked Questions

What is the IUPAC name of cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid?
The IUPAC name of cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid (CID 144996464) is cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid is C1CCC1.CCC1CC2CCCC(COc3cc(F)c(C(=O)NCC(=O)O)cc3C3CC3)(C1)C2.
What is the InChIKey of cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid?
The InChIKey is MFFDHDSDCKLAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO4.C4H8/c1-2-15-8-16-4-3-7-24(11-15,12-16)14-30-21-10-20(25)19(9-18(21)17-5-6-17)23(29)26-13-22(27)28;1-2-4-3-1/h9-10,15-17H,2-8,11-14H2,1H3,(H,26,29)(H,27,28);1-4H2.
What are the key properties of cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid?
cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid has a molecular weight of 473.63 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-[[5-cyclopropyl-4-[(3-ethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 144996464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).