1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C18H20FNO2S — CID 3907555

IUPAC1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1ccc(F)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C18H20FNO2S/c1-12-9-11-23-17(12)16(13-5-7-14(19)8-6-13)20-10-3-2-4-15(20)18(21)22/h5-9,11,15-16H,2-4,10H2,1H3,(H,21,22)
InChIKeyAWTCQWKHSREBIC-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.22
Rot. Bonds4

About 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3907555) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID3907555
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1ccc(F)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C18H20FNO2S/c1-12-9-11-23-17(12)16(13-5-7-14(19)8-6-13)20-10-3-2-4-15(20)18(21)22/h5-9,11,15-16H,2-4,10H2,1H3,(H,21,22)
InChIKeyAWTCQWKHSREBIC-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[(4-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3946231
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
1-[(3-methylthiophen-2-yl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4316503
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 65069857
1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
CID 5134803
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(4-ethylphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4011103
1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3887311
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 3907555) is 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is Cc1ccsc1C(c1ccc(F)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is AWTCQWKHSREBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-12-9-11-23-17(12)16(13-5-7-14(19)8-6-13)20-10-3-2-4-15(20)18(21)22/h5-9,11,15-16H,2-4,10H2,1H3,(H,21,22).
What are the key properties of 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3907555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).