1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride

C12H15ClF2N2O — CID 119934481

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C12H14F2N2O.ClH/c13-10-3-1-2-8(12(10)14)6-11(17)16-5-4-9(15)7-16;/h1-3,9H,4-7,15H2;1H/t9-;/m0./s1
InChIKeySRTLOQQHOPFZNA-FVGYRXGTSA-N
MW276.71 g/mol
LogP1.49
Rot. Bonds2

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride (PubChem CID 119934481) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
PubChem CID119934481
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C12H14F2N2O.ClH/c13-10-3-1-2-8(12(10)14)6-11(17)16-5-4-9(15)7-16;/h1-3,9H,4-7,15H2;1H/t9-;/m0./s1
InChIKeySRTLOQQHOPFZNA-FVGYRXGTSA-N
XLogP1.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 114960255
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 131947333
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 119260930
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride (CID 119934481) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)Cc2cccc(F)c2F)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride?
The InChIKey is SRTLOQQHOPFZNA-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14F2N2O.ClH/c13-10-3-1-2-8(12(10)14)6-11(17)16-5-4-9(15)7-16;/h1-3,9H,4-7,15H2;1H/t9-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride has a molecular weight of 276.71 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119934481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).