3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one

C9H16ClNO — CID 79183317

IUPAC3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCCl)CC1C
InChIInChI=1S/C9H16ClNO/c1-7-5-11(6-8(7)2)9(12)3-4-10/h7-8H,3-6H2,1-2H3
InChIKeySYVOJZXLQSCDBU-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.73
Rot. Bonds2

About 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one

3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one (PubChem CID 79183317) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
PubChem CID79183317
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCCl)CC1C
InChIInChI=1S/C9H16ClNO/c1-7-5-11(6-8(7)2)9(12)3-4-10/h7-8H,3-6H2,1-2H3
InChIKeySYVOJZXLQSCDBU-UHFFFAOYSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.73
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-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 79184192
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-chloropropan-1-one
CID 129499985
4-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181825
3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202208
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855
2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202406
3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 131071380
2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 129497533
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
CID 131102209
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one (CID 79183317) is 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one is CC1CN(C(=O)CCCl)CC1C.
What is the InChIKey of 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is SYVOJZXLQSCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-7-5-11(6-8(7)2)9(12)3-4-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one?
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one has a molecular weight of 189.69 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 79183317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).