1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone

C7H12INO — CID 96555506

IUPAC1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](CI)C1
InChIInChI=1S/C7H12INO/c1-6(10)9-3-2-7(4-8)5-9/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyDWHNYLXNUKHPIX-SSDOTTSWSA-N
MW253.08 g/mol
LogP1.29
Rot. Bonds1

About 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone

1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 96555506) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
PubChem CID96555506
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](CI)C1
InChIInChI=1S/C7H12INO/c1-6(10)9-3-2-7(4-8)5-9/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyDWHNYLXNUKHPIX-SSDOTTSWSA-N
XLogP1.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-(iodomethyl)pyrrolidin-1-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

(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
ethane;1-[3-(ethylaminomethyl)pyrrolidin-1-yl]ethanone
CID 143082377
1-[(3S)-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethanone
CID 96555598
1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
2-[[(3R)-1-acetylpyrrolidin-3-yl]methoxy]acetic acid
CID 96551850
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 22983130
methyl 3-(iodomethyl)piperidine-1-carboxylate
CID 143863584

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone (CID 96555506) is 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](CI)C1.
What is the InChIKey of 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DWHNYLXNUKHPIX-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12INO/c1-6(10)9-3-2-7(4-8)5-9/h7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone?
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 253.08 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 96555506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).