4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid

C15H28N2O4 — CID 66056195

IUPAC4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CC(O)CC1CN(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-15(6-2,14(20)21)8-13(19)17-10-12(18)7-11(17)9-16(3)4/h11-12,18H,5-10H2,1-4H3,(H,20,21)
InChIKeyVBZCOVDWBHQYQO-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.79
Rot. Bonds7

About 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid

4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 66056195) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
PubChem CID66056195
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CC(O)CC1CN(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-15(6-2,14(20)21)8-13(19)17-10-12(18)7-11(17)9-16(3)4/h11-12,18H,5-10H2,1-4H3,(H,20,21)
InChIKeyVBZCOVDWBHQYQO-UHFFFAOYSA-N
XLogP0.79
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropanenitrile
CID 66054659
N-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylacetamide
CID 66052971
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
CID 66056594
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
CID 66051985
(2R,4R)-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79026709
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 66051988
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056619
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 66054462

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid (CID 66056195) is 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CC(O)CC1CN(C)C)C(=O)O.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is VBZCOVDWBHQYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-15(6-2,14(20)21)8-13(19)17-10-12(18)7-11(17)9-16(3)4/h11-12,18H,5-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 66056195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).