1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid

C16H25NO2S — CID 106745504

IUPAC1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H25NO2S/c1-11-9-12(15(18)19)7-8-17(11)10-13-5-6-14(20-13)16(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,18,19)
InChIKeyNQWAFNNALAKFEN-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.73
Rot. Bonds3

About 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745504) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745504
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H25NO2S/c1-11-9-12(15(18)19)7-8-17(11)10-13-5-6-14(20-13)16(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,18,19)
InChIKeyNQWAFNNALAKFEN-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106745504) is 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc(C(C)(C)C)s1.
What is the InChIKey of 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is NQWAFNNALAKFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11-9-12(15(18)19)7-8-17(11)10-13-5-6-14(20-13)16(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 295.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).