ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate

C21H25FN2O2 — CID 92984931

IUPACethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cncc(-c3ccc(F)c(C)c3)c2)C1
InChIInChI=1S/C21H25FN2O2/c1-3-26-21(25)18-5-4-8-24(14-18)13-16-10-19(12-23-11-16)17-6-7-20(22)15(2)9-17/h6-7,9-12,18H,3-5,8,13-14H2,1-2H3/t18-/m0/s1
InChIKeyADNYAUMAEGQLMA-SFHVURJKSA-N
MW356.44 g/mol
LogP3.97
Rot. Bonds5

About ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate (PubChem CID 92984931) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
PubChem CID92984931
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nameethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cncc(-c3ccc(F)c(C)c3)c2)C1
InChIInChI=1S/C21H25FN2O2/c1-3-26-21(25)18-5-4-8-24(14-18)13-16-10-19(12-23-11-16)17-6-7-20(22)15(2)9-17/h6-7,9-12,18H,3-5,8,13-14H2,1-2H3/t18-/m0/s1
InChIKeyADNYAUMAEGQLMA-SFHVURJKSA-N
XLogP3.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[[5-(3,4-dichlorophenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 92984916
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidine-2-carboxylate
CID 42851824
methyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104956290
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate (CID 92984931) is ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cncc(-c3ccc(F)c(C)c3)c2)C1.
What is the InChIKey of ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
The InChIKey is ADNYAUMAEGQLMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-3-26-21(25)18-5-4-8-24(14-18)13-16-10-19(12-23-11-16)17-6-7-20(22)15(2)9-17/h6-7,9-12,18H,3-5,8,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[5-(4-fluoro-3-methylphenyl)-3-pyridinyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 92984931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).