1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C17H22ClFN2O — CID 95354140

IUPAC1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFN2O/c1-12(22)21-10-4-8-17(21)16-7-3-9-20(16)11-13-14(18)5-2-6-15(13)19/h2,5-6,16-17H,3-4,7-11H2,1H3/t16-,17-/m0/s1
InChIKeyGELPVQIWAMRQFT-IRXDYDNUSA-N
MW324.83 g/mol
LogP3.45
Rot. Bonds3

About 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95354140) has the molecular formula C17H22ClFN2O and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95354140
Molecular FormulaC17H22ClFN2O
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC Name1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H22ClFN2O/c1-12(22)21-10-4-8-17(21)16-7-3-9-20(16)11-13-14(18)5-2-6-15(13)19/h2,5-6,16-17H,3-4,7-11H2,1H3/t16-,17-/m0/s1
InChIKeyGELPVQIWAMRQFT-IRXDYDNUSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 60690062
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634
1-[(4aR,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133125516
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95354140) is 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GELPVQIWAMRQFT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22ClFN2O/c1-12(22)21-10-4-8-17(21)16-7-3-9-20(16)11-13-14(18)5-2-6-15(13)19/h2,5-6,16-17H,3-4,7-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 324.83 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95354140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).