3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C16H22FNO3 — CID 102877482

IUPAC3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccc(OC)cc2F)C1
InChIInChI=1S/C16H22FNO3/c1-3-16(15(19)20)7-4-8-18(11-16)10-12-5-6-13(21-2)9-14(12)17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyFSPBICNXBUHZCM-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.91
Rot. Bonds5

About 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 102877482) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID102877482
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccc(OC)cc2F)C1
InChIInChI=1S/C16H22FNO3/c1-3-16(15(19)20)7-4-8-18(11-16)10-12-5-6-13(21-2)9-14(12)17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyFSPBICNXBUHZCM-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65069026
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137125
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
9-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 102876803
(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 97132227
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609568
(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609565

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 102877482) is 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2ccc(OC)cc2F)C1.
What is the InChIKey of 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FSPBICNXBUHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-16(15(19)20)7-4-8-18(11-16)10-12-5-6-13(21-2)9-14(12)17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 102877482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).