4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid

C26H32FNO5 — CID 138699940

IUPAC4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CCC2CC(C4)C3)cc1F
InChIInChI=1S/C26H32FNO5/c27-21-10-23(33-14-26-11-15-1-4-18(26)8-16(7-15)12-26)19(17-2-3-17)9-20(21)24(29)28-5-6-32-13-22(28)25(30)31/h9-10,15-18,22H,1-8,11-14H2,(H,30,31)
InChIKeyVKUDTIKUIHBBJE-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.22
Rot. Bonds6

About 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid

4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid (PubChem CID 138699940) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid
PubChem CID138699940
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CCC2CC(C4)C3)cc1F
InChIInChI=1S/C26H32FNO5/c27-21-10-23(33-14-26-11-15-1-4-18(26)8-16(7-15)12-26)19(17-2-3-17)9-20(21)24(29)28-5-6-32-13-22(28)25(30)31/h9-10,15-18,22H,1-8,11-14H2,(H,30,31)
InChIKeyVKUDTIKUIHBBJE-UHFFFAOYSA-N
XLogP4.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

(4R)-3-[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 138699646
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid
CID 137458327
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
2-[[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 138699732
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid (CID 138699940) is 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CCC2CC(C4)C3)cc1F.
What is the InChIKey of 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is VKUDTIKUIHBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5/c27-21-10-23(33-14-26-11-15-1-4-18(26)8-16(7-15)12-26)19(17-2-3-17)9-20(21)24(29)28-5-6-32-13-22(28)25(30)31/h9-10,15-18,22H,1-8,11-14H2,(H,30,31).
What are the key properties of 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid?
4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 138699940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).