2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone

C13H20ClNO — CID 63398230

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCC(Cl)C1
InChIInChI=1S/C13H20ClNO/c14-12-3-4-15(8-12)13(16)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2
InChIKeyPBYRMHBLPGUEHD-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.65
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone (PubChem CID 63398230) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
PubChem CID63398230
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCC(Cl)C1
InChIInChI=1S/C13H20ClNO/c14-12-3-4-15(8-12)13(16)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2
InChIKeyPBYRMHBLPGUEHD-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.65
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

1-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 126832728
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509915
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102978450
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 114960312
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
CID 63395977
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395212
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dimethylpiperazin-1-yl)ethanone
CID 63861531
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone (CID 63398230) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone is O=C(CC1CC2CCC1C2)N1CCC(Cl)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone?
The InChIKey is PBYRMHBLPGUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c14-12-3-4-15(8-12)13(16)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone has a molecular weight of 241.76 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 63398230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).