2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C15H25N3O2 — CID 66055638

IUPAC2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CC(O)CC2CN(C)C)c(C)[nH]1
InChIInChI=1S/C15H25N3O2/c1-10-5-14(11(2)16-10)15(20)9-18-8-13(19)6-12(18)7-17(3)4/h5,12-13,16,19H,6-9H2,1-4H3
InChIKeyALLJWELEZUQIOV-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.81
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 66055638) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID66055638
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CC(O)CC2CN(C)C)c(C)[nH]1
InChIInChI=1S/C15H25N3O2/c1-10-5-14(11(2)16-10)15(20)9-18-8-13(19)6-12(18)7-17(3)4/h5,12-13,16,19H,6-9H2,1-4H3
InChIKeyALLJWELEZUQIOV-UHFFFAOYSA-N
XLogP0.81
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 66055638) is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CC(O)CC2CN(C)C)c(C)[nH]1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is ALLJWELEZUQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10-5-14(11(2)16-10)15(20)9-18-8-13(19)6-12(18)7-17(3)4/h5,12-13,16,19H,6-9H2,1-4H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 279.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 66055638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).