1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one

C10H18ClNO — CID 164650053

IUPAC1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C)C(C)(CCl)C1
InChIInChI=1S/C10H18ClNO/c1-4-9(13)12-5-8(2)10(3,6-11)7-12/h8H,4-7H2,1-3H3
InChIKeyZGRJDSJFNCGOTC-UHFFFAOYSA-N
MW203.71 g/mol
LogP2.12
Rot. Bonds2

About 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one

1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one (PubChem CID 164650053) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one
PubChem CID164650053
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C)C(C)(CCl)C1
InChIInChI=1S/C10H18ClNO/c1-4-9(13)12-5-8(2)10(3,6-11)7-12/h8H,4-7H2,1-3H3
InChIKeyZGRJDSJFNCGOTC-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(Chloromethyl)-1-methylpyrrolidin-2-one
CID 130407993
[3-(Chloromethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-1-methylcyclopropyl)methanone
CID 131001682
4-(Chloromethyl)-1-pentylpyrrolidin-2-one
CID 54221334
3-Chloro-2,2-dimethyl-1-pyrrolidin-1-yl-propan-1-one
CID 63679355
1-(4-Chlorobutyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 65301464
1-(4-Chlorobutyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79180564
3-(Chloromethyl)-1-methylpyrrolidin-2-one
CID 131349831
(2S)-1-(3-chloropyrrolidin-1-yl)-2,3-dimethylbutan-1-one
CID 137453431
Ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one
CID 167481769
2-(chloromethyl)-N,N,3,3-tetramethylbutanamide
CID 176757488
3-chloro-N-methyl-N-(2-methylbutyl)propanamide
CID 43295771
4-chloro-N,N-bis(3-methylbutyl)butanamide
CID 60660132

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one (CID 164650053) is 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(C)C(C)(CCl)C1.
What is the InChIKey of 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is ZGRJDSJFNCGOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-4-9(13)12-5-8(2)10(3,6-11)7-12/h8H,4-7H2,1-3H3.
What are the key properties of 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 164650053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).