ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

C21H25FN2O2 — CID 42286753

IUPACethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2cccnc2)C1
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)21(13-18-8-3-4-9-19(18)22)10-6-12-24(16-21)15-17-7-5-11-23-14-17/h3-5,7-9,11,14H,2,6,10,12-13,15-16H2,1H3/t21-/m1/s1
InChIKeyWOROSMYCTPAWTE-OAQYLSRUSA-N
MW356.44 g/mol
LogP3.61
Rot. Bonds6

About ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate (PubChem CID 42286753) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
PubChem CID42286753
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2cccnc2)C1
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)21(13-18-8-3-4-9-19(18)22)10-6-12-24(16-21)15-17-7-5-11-23-14-17/h3-5,7-9,11,14H,2,6,10,12-13,15-16H2,1H3/t21-/m1/s1
InChIKeyWOROSMYCTPAWTE-OAQYLSRUSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45203487
3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 56862776
(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95403155
ethyl (3S)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 95853666
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
CID 26320497
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate (CID 42286753) is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2cccnc2)C1.
What is the InChIKey of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
The InChIKey is WOROSMYCTPAWTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-26-20(25)21(13-18-8-3-4-9-19(18)22)10-6-12-24(16-21)15-17-7-5-11-23-14-17/h3-5,7-9,11,14H,2,6,10,12-13,15-16H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate?
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42286753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).