3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid

C17H26N2O3S — CID 140968454

IUPAC3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)C(C(O)c1ccc(CN2CCCC2)s1)N1CCCCC1
InChIInChI=1S/C17H26N2O3S/c20-16(15(17(21)22)19-10-2-1-3-11-19)14-7-6-13(23-14)12-18-8-4-5-9-18/h6-7,15-16,20H,1-5,8-12H2,(H,21,22)
InChIKeyHXYCXLBUEMCENN-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.32
Rot. Bonds6

About 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid

3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid (PubChem CID 140968454) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
PubChem CID140968454
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)C(C(O)c1ccc(CN2CCCC2)s1)N1CCCCC1
InChIInChI=1S/C17H26N2O3S/c20-16(15(17(21)22)19-10-2-1-3-11-19)14-7-6-13(23-14)12-18-8-4-5-9-18/h6-7,15-16,20H,1-5,8-12H2,(H,21,22)
InChIKeyHXYCXLBUEMCENN-UHFFFAOYSA-N
XLogP2.32
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
CID 18940427
2-amino-3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propan-1-ol
CID 18940475
ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18940453
[5-(piperidin-1-ylmethyl)thiophen-2-yl]methanol
CID 14026222
ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
CID 18940468
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
CID 18940496
1-[4-[(5-propan-2-ylthiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 170151285
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65062127
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid (CID 140968454) is 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid is O=C(O)C(C(O)c1ccc(CN2CCCC2)s1)N1CCCCC1.
What is the InChIKey of 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
The InChIKey is HXYCXLBUEMCENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c20-16(15(17(21)22)19-10-2-1-3-11-19)14-7-6-13(23-14)12-18-8-4-5-9-18/h6-7,15-16,20H,1-5,8-12H2,(H,21,22).
What are the key properties of 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid?
3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid has a molecular weight of 338.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 140968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).