1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione

C11H20N2O3 — CID 66057029

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C11H20N2O3/c1-8(14)4-11(16)13-7-10(15)5-9(13)6-12(2)3/h9-10,15H,4-7H2,1-3H3
InChIKeyBHHUXAVJZHKKTO-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.51
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione (PubChem CID 66057029) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
PubChem CID66057029
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C11H20N2O3/c1-8(14)4-11(16)13-7-10(15)5-9(13)6-12(2)3/h9-10,15H,4-7H2,1-3H3
InChIKeyBHHUXAVJZHKKTO-UHFFFAOYSA-N
XLogP-0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylacetamide
CID 66052971
5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
CID 66056594
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
CID 66054659
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 66056195
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
CID 66051985
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056619
2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide
CID 116509184
cyclohexyl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052753

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione (CID 66057029) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is BHHUXAVJZHKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(14)4-11(16)13-7-10(15)5-9(13)6-12(2)3/h9-10,15H,4-7H2,1-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 228.29 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 66057029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).