ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

C23H24FNO5 — CID 45207302

IUPACethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H24FNO5/c1-2-28-22(27)23(13-16-4-7-18(24)8-5-16)10-3-11-25(14-23)21(26)17-6-9-19-20(12-17)30-15-29-19/h4-9,12H,2-3,10-11,13-15H2,1H3
InChIKeyRMXVXENATYKQKW-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.58
Rot. Bonds5

About ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45207302) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45207302
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Nameethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H24FNO5/c1-2-28-22(27)23(13-16-4-7-18(24)8-5-16)10-3-11-25(14-23)21(26)17-6-9-19-20(12-17)30-15-29-19/h4-9,12H,2-3,10-11,13-15H2,1H3
InChIKeyRMXVXENATYKQKW-UHFFFAOYSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
CID 42378448
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
CID 42463422
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
CID 42358347
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45207302) is ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is RMXVXENATYKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-2-28-22(27)23(13-16-4-7-18(24)8-5-16)10-3-11-25(14-23)21(26)17-6-9-19-20(12-17)30-15-29-19/h4-9,12H,2-3,10-11,13-15H2,1H3.
What are the key properties of ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45207302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).