2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one

C12H18N2O2S — CID 71032108

IUPAC2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one
SMILESNCC(C(=O)N1CCCC1)C(O)c1ccsc1
InChIInChI=1S/C12H18N2O2S/c13-7-10(11(15)9-3-6-17-8-9)12(16)14-4-1-2-5-14/h3,6,8,10-11,15H,1-2,4-5,7,13H2
InChIKeyLWCMADDVCLDEHI-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.98
Rot. Bonds4

About 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one

2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one (PubChem CID 71032108) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one
PubChem CID71032108
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one
SMILESNCC(C(=O)N1CCCC1)C(O)c1ccsc1
InChIInChI=1S/C12H18N2O2S/c13-7-10(11(15)9-3-6-17-8-9)12(16)14-4-1-2-5-14/h3,6,8,10-11,15H,1-2,4-5,7,13H2
InChIKeyLWCMADDVCLDEHI-UHFFFAOYSA-N
XLogP0.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one (CID 71032108) is 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one is NCC(C(=O)N1CCCC1)C(O)c1ccsc1.
What is the InChIKey of 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one?
The InChIKey is LWCMADDVCLDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-7-10(11(15)9-3-6-17-8-9)12(16)14-4-1-2-5-14/h3,6,8,10-11,15H,1-2,4-5,7,13H2.
What are the key properties of 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one?
2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one has a molecular weight of 254.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 71032108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).