5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid

C18H20N2O4S — CID 122125407

IUPAC5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C18H20N2O4S/c1-12-8-13(18(21)22)10-19(9-12)11-14-6-7-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyHFXFSJCOMGBOLC-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.87
Rot. Bonds5

About 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid

5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122125407) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122125407
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1
InChIInChI=1S/C18H20N2O4S/c1-12-8-13(18(21)22)10-19(9-12)11-14-6-7-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyHFXFSJCOMGBOLC-UHFFFAOYSA-N
XLogP3.87
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 131197879
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid (CID 122125407) is 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)C1.
What is the InChIKey of 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is HFXFSJCOMGBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-8-13(18(21)22)10-19(9-12)11-14-6-7-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-7,12-13H,8-11H2,1H3,(H,21,22).
What are the key properties of 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122125407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).