1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C17H19NO2S — CID 122040447

IUPAC1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H19NO2S/c19-17(20)15-8-4-5-11-18(15)12-14-9-10-16(21-14)13-6-2-1-3-7-13/h1-3,6-7,9-10,15H,4-5,8,11-12H2,(H,19,20)
InChIKeyVBBBZLUYXOKPCA-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.85
Rot. Bonds4

About 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 122040447) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID122040447
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H19NO2S/c19-17(20)15-8-4-5-11-18(15)12-14-9-10-16(21-14)13-6-2-1-3-7-13/h1-3,6-7,9-10,15H,4-5,8,11-12H2,(H,19,20)
InChIKeyVBBBZLUYXOKPCA-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038242
(2S)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038693
(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038662
(2R,3R)-1-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124755
(2S)-1-[[5-(4-chlorobenzoyl)thiophen-2-yl]methyl]piperidine-2-carboxylic acid
CID 51547671
(2R)-1-[[5-(4-chlorobenzoyl)thiophen-2-yl]methyl]piperidine-2-carboxylic acid
CID 51547673
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 71649579
1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 122040351
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 122040447) is 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1ccc(-c2ccccc2)s1.
What is the InChIKey of 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is VBBBZLUYXOKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)15-8-4-5-11-18(15)12-14-9-10-16(21-14)13-6-2-1-3-7-13/h1-3,6-7,9-10,15H,4-5,8,11-12H2,(H,19,20).
What are the key properties of 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).