1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one

C12H22N2O2 — CID 66051985

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H22N2O2/c1-4-5-6-12(16)14-9-11(15)7-10(14)8-13(2)3/h4,10-11,15H,1,5-9H2,2-3H3
InChIKeyUPLNAKMQAJUGSG-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds5

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 66051985) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
PubChem CID66051985
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H22N2O2/c1-4-5-6-12(16)14-9-11(15)7-10(14)8-13(2)3/h4,10-11,15H,1,5-9H2,2-3H3
InChIKeyUPLNAKMQAJUGSG-UHFFFAOYSA-N
XLogP0.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
CID 66056594
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
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
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 66056195
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 66052384
5-[(dimethylamino)methyl]-1-pent-4-enylpyrrolidin-3-ol
CID 66051859
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66051208
3-[3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 66053351
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 66051988

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one (CID 66051985) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is UPLNAKMQAJUGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-5-6-12(16)14-9-11(15)7-10(14)8-13(2)3/h4,10-11,15H,1,5-9H2,2-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 66051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).