2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride

C12H24BrClF2N4O2 — CID 158741927

IUPAC2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride
SMILESCl.F[C@H]1CCNC1.NC(=O)CBr.NC(=O)CN1CC[C@H](F)C1
InChIInChI=1S/C6H11FN2O.C4H8FN.C2H4BrNO.ClH/c7-5-1-2-9(3-5)4-6(8)10;5-4-1-2-6-3-4;3-1-2(4)5;/h5H,1-4H2,(H2,8,10);4,6H,1-3H2;1H2,(H2,4,5);1H/t5-;4-;;/m00../s1
InChIKeyCLUXQXFICKGPFT-PGETZBTFSA-N
MW409.70 g/mol
LogP0.12
Rot. Bonds3

About 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride

2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride (PubChem CID 158741927) has the molecular formula C12H24BrClF2N4O2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride
PubChem CID158741927
Molecular FormulaC12H24BrClF2N4O2
Molecular Weight409.70 g/mol
Exact Mass408.07
IUPAC Name2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride
SMILESCl.F[C@H]1CCNC1.NC(=O)CBr.NC(=O)CN1CC[C@H](F)C1
InChIInChI=1S/C6H11FN2O.C4H8FN.C2H4BrNO.ClH/c7-5-1-2-9(3-5)4-6(8)10;5-4-1-2-6-3-4;3-1-2(4)5;/h5H,1-4H2,(H2,8,10);4,6H,1-3H2;1H2,(H2,4,5);1H/t5-;4-;;/m00../s1
InChIKeyCLUXQXFICKGPFT-PGETZBTFSA-N
XLogP0.12
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide;2-methylpropane
CID 162181974
2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129494574
2-[3-(piperazine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 82511336
bismuthane;carbamodithioic acid;(3R)-3-fluoropyrrolidine
CID 174724758
3-fluoropyrrolidine;2,2,2-trifluoroacetic acid
CID 155896849
2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 74958986
(3S)-3-fluoropyrrolidine;molecular hydrogen
CID 142415652
(3R)-3-fluoropyrrolidine;molecular hydrogen
CID 178127411
2-(4-hydroxypiperidin-1-yl)acetamide
CID 14799132
2-(3-fluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115013371
4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 175740698
2-(3-hydroxypyrrolidin-1-yl)-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 67242646

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride?
The IUPAC name of 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride (CID 158741927) is 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride is Cl.F[C@H]1CCNC1.NC(=O)CBr.NC(=O)CN1CC[C@H](F)C1.
What is the InChIKey of 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride?
The InChIKey is CLUXQXFICKGPFT-PGETZBTFSA-N. The full InChI is InChI=1S/C6H11FN2O.C4H8FN.C2H4BrNO.ClH/c7-5-1-2-9(3-5)4-6(8)10;5-4-1-2-6-3-4;3-1-2(4)5;/h5H,1-4H2,(H2,8,10);4,6H,1-3H2;1H2,(H2,4,5);1H/t5-;4-;;/m00../s1.
What are the key properties of 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride?
2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride has a molecular weight of 409.70 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetamide;(3S)-3-fluoropyrrolidine;2-[(3S)-3-fluoropyrrolidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 158741927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).