ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

C21H23FN2O3 — CID 25291959

IUPACethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C21H23FN2O3/c1-2-27-20(26)21(14-16-4-6-18(22)7-5-16)10-3-13-24(15-21)19(25)17-8-11-23-12-9-17/h4-9,11-12H,2-3,10,13-15H2,1H3/t21-/m0/s1
InChIKeyRSGWHTKBSATGQZ-NRFANRHFSA-N
MW370.42 g/mol
LogP3.25
Rot. Bonds5

About ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (PubChem CID 25291959) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
PubChem CID25291959
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Nameethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C21H23FN2O3/c1-2-27-20(26)21(14-16-4-6-18(22)7-5-16)10-3-13-24(15-21)19(25)17-8-11-23-12-9-17/h4-9,11-12H,2-3,10,13-15H2,1H3/t21-/m0/s1
InChIKeyRSGWHTKBSATGQZ-NRFANRHFSA-N
XLogP3.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45207302
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
CID 42378448
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
CID 42463422
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
(3R)-N-ethyl-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 92592125
3-[[3-(3-fluorophenyl)phenyl]methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 110232823

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (CID 25291959) is ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccncc2)C1.
What is the InChIKey of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is RSGWHTKBSATGQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-2-27-20(26)21(14-16-4-6-18(22)7-5-16)10-3-13-24(15-21)19(25)17-8-11-23-12-9-17/h4-9,11-12H,2-3,10,13-15H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 25291959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).