5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one

C12H23ClN2O2 — CID 66056594

IUPAC5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
SMILESCN(C)CC1CC(O)CN1C(=O)CCCCCl
InChIInChI=1S/C12H23ClN2O2/c1-14(2)8-10-7-11(16)9-15(10)12(17)5-3-4-6-13/h10-11,16H,3-9H2,1-2H3
InChIKeyNWUOCQDCESMHAR-UHFFFAOYSA-N
MW262.78 g/mol
LogP0.92
Rot. Bonds6

About 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one

5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one (PubChem CID 66056594) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
PubChem CID66056594
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Name5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one
SMILESCN(C)CC1CC(O)CN1C(=O)CCCCCl
InChIInChI=1S/C12H23ClN2O2/c1-14(2)8-10-7-11(16)9-15(10)12(17)5-3-4-6-13/h10-11,16H,3-9H2,1-2H3
InChIKeyNWUOCQDCESMHAR-UHFFFAOYSA-N
XLogP0.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pent-4-en-1-one
CID 66051985
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-phenoxyethanone
CID 66051988
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203
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
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66051208
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one (CID 66056594) is 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one is CN(C)CC1CC(O)CN1C(=O)CCCCCl.
What is the InChIKey of 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one?
The InChIKey is NWUOCQDCESMHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2/c1-14(2)8-10-7-11(16)9-15(10)12(17)5-3-4-6-13/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one?
5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one has a molecular weight of 262.78 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 66056594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).