2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

C13H21N3O2S — CID 115287440

IUPAC2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)C(N)c1cccs1
InChIInChI=1S/C13H21N3O2S/c1-15(2)7-9-6-10(17)8-16(9)13(18)12(14)11-4-3-5-19-11/h3-5,9-10,12,17H,6-8,14H2,1-2H3
InChIKeyNPCQFTLMLDWVGX-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.27
Rot. Bonds4

About 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone

2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 115287440) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID115287440
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)C(N)c1cccs1
InChIInChI=1S/C13H21N3O2S/c1-15(2)7-9-6-10(17)8-16(9)13(18)12(14)11-4-3-5-19-11/h3-5,9-10,12,17H,6-8,14H2,1-2H3
InChIKeyNPCQFTLMLDWVGX-UHFFFAOYSA-N
XLogP0.27
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 115287440) is 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone is CN(C)CC1CC(O)CN1C(=O)C(N)c1cccs1.
What is the InChIKey of 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is NPCQFTLMLDWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15(2)7-9-6-10(17)8-16(9)13(18)12(14)11-4-3-5-19-11/h3-5,9-10,12,17H,6-8,14H2,1-2H3.
What are the key properties of 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone?
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 283.40 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 115287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).