3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one

C10H18ClNO3 — CID 103531434

IUPAC3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCOC1CN(C(=O)C(C)CCl)CC1OC
InChIInChI=1S/C10H18ClNO3/c1-7(4-11)10(13)12-5-8(14-2)9(6-12)15-3/h7-9H,4-6H2,1-3H3
InChIKeyMIPZARHXHCFEKG-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.73
Rot. Bonds4

About 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one

3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 103531434) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID103531434
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Name3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCOC1CN(C(=O)C(C)CCl)CC1OC
InChIInChI=1S/C10H18ClNO3/c1-7(4-11)10(13)12-5-8(14-2)9(6-12)15-3/h7-9H,4-6H2,1-3H3
InChIKeyMIPZARHXHCFEKG-UHFFFAOYSA-N
XLogP0.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103533201
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559
(2S)-2-amino-1-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]propan-1-one
CID 129321535
1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 89259810
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
1-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)ethanone
CID 103533144
(2R)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 121265292
3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 62727952
3-chloro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 62727593
2-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 103536386
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one (CID 103531434) is 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one is COC1CN(C(=O)C(C)CCl)CC1OC.
What is the InChIKey of 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is MIPZARHXHCFEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-7(4-11)10(13)12-5-8(14-2)9(6-12)15-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one?
3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 235.71 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 103531434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).