4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid

C13H18N2O4S — CID 91082910

IUPAC4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid
SMILESNCC(c1cccs1)C1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c14-8-9(10-2-1-7-20-10)13(11(16)17)3-5-15(6-4-13)12(18)19/h1-2,7,9H,3-6,8,14H2,(H,16,17)(H,18,19)
InChIKeyCAGRLHVEHYWILA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.64
Rot. Bonds4

About 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid

4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid (PubChem CID 91082910) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid
PubChem CID91082910
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid
SMILESNCC(c1cccs1)C1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c14-8-9(10-2-1-7-20-10)13(11(16)17)3-5-15(6-4-13)12(18)19/h1-2,7,9H,3-6,8,14H2,(H,16,17)(H,18,19)
InChIKeyCAGRLHVEHYWILA-UHFFFAOYSA-N
XLogP1.64
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid (CID 91082910) is 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid is NCC(c1cccs1)C1(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is CAGRLHVEHYWILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-8-9(10-2-1-7-20-10)13(11(16)17)3-5-15(6-4-13)12(18)19/h1-2,7,9H,3-6,8,14H2,(H,16,17)(H,18,19).
What are the key properties of 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid?
4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-thiophen-2-ylethyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 91082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).