ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate

C29H39FN2O3 — CID 25065631

IUPACethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate
SMILESCCOC(=O)C(C)C1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(F)cccc21
InChIInChI=1S/C29H39FN2O3/c1-3-35-27(33)17(2)23-16-29(25-22(23)5-4-6-24(25)30)7-9-32(10-8-29)28(34)31-26-20-12-18-11-19(14-20)15-21(26)13-18/h4-6,17-21,23,26H,3,7-16H2,1-2H3,(H,31,34)
InChIKeyFKLFRFSSQOYHOV-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.38
Rot. Bonds4

About ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate

ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate (PubChem CID 25065631) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate
PubChem CID25065631
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Nameethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate
SMILESCCOC(=O)C(C)C1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(F)cccc21
InChIInChI=1S/C29H39FN2O3/c1-3-35-27(33)17(2)23-16-29(25-22(23)5-4-6-24(25)30)7-9-32(10-8-29)28(34)31-26-20-12-18-11-19(14-20)15-21(26)13-18/h4-6,17-21,23,26H,3,7-16H2,1-2H3,(H,31,34)
InChIKeyFKLFRFSSQOYHOV-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate?
The IUPAC name of ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate (CID 25065631) is ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate?
The canonical SMILES for ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate is CCOC(=O)C(C)C1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(F)cccc21.
What is the InChIKey of ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate?
The InChIKey is FKLFRFSSQOYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-3-35-27(33)17(2)23-16-29(25-22(23)5-4-6-24(25)30)7-9-32(10-8-29)28(34)31-26-20-12-18-11-19(14-20)15-21(26)13-18/h4-6,17-21,23,26H,3,7-16H2,1-2H3,(H,31,34).
What are the key properties of ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate?
ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate has a molecular weight of 482.64 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1'-(2-adamantylcarbamoyl)-4-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoate is sourced from PubChem (CID 25065631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).