1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone

C8H14INO — CID 172617514

IUPAC1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(I)CC1(C)C
InChIInChI=1S/C8H14INO/c1-6(11)7-4-10(9)5-8(7,2)3/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyPCYHEZXPWQXTIS-ZETCQYMHSA-N
MW267.11 g/mol
LogP1.88
Rot. Bonds1

About 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone

1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone (PubChem CID 172617514) has the molecular formula C8H14INO and a molecular weight of 267.11 g/mol. Its IUPAC name is 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone
PubChem CID172617514
Molecular FormulaC8H14INO
Molecular Weight267.11 g/mol
Exact Mass267.01
IUPAC Name1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(I)CC1(C)C
InChIInChI=1S/C8H14INO/c1-6(11)7-4-10(9)5-8(7,2)3/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyPCYHEZXPWQXTIS-ZETCQYMHSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,2S)-2-(2,2-dimethylcyclopropyl)-2-methylcyclopropyl]ethanone
CID 130949680
1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one
CID 130028083
1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 174295698
1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
CID 164781608
4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
CID 131855315
1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone
CID 70333107
(4R)-1-iodo-3,3-dimethylpiperidin-4-amine
CID 162525983
1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanone
CID 70191080
1-[(3S,4R)-1,3,4-trimethylpyrrolidin-3-yl]ethanone
CID 130186895
1-[2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclobutyl]ethanone
CID 12760010
1-[(1S,4S)-4-hydrazinyl-2,2-dimethylcyclohexyl]ethanone
CID 118392167
azane;1-(3,3-dimethyl-6-bicyclo[3.1.0]hexanyl)ethanone
CID 174915848

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone (CID 172617514) is 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN(I)CC1(C)C.
What is the InChIKey of 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone?
The InChIKey is PCYHEZXPWQXTIS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14INO/c1-6(11)7-4-10(9)5-8(7,2)3/h7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone?
1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone has a molecular weight of 267.11 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 172617514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).