2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

C9H20FN5O2 — CID 121265358

IUPAC2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NC(N)N)C[C@H]1F
InChIInChI=1S/C9H20FN5O2/c1-17-6-2-3-15(4-5(6)10)8(16)7(11)14-9(12)13/h5-7,9,14H,2-4,11-13H2,1H3/t5-,6+,7?/m1/s1
InChIKeyVZTZVMDTUVDNKW-JEAXJGTLSA-N
MW249.29 g/mol
LogP-2.35
Rot. Bonds4

About 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 121265358) has the molecular formula C9H20FN5O2 and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID121265358
Molecular FormulaC9H20FN5O2
Molecular Weight249.29 g/mol
Exact Mass249.16
IUPAC Name2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NC(N)N)C[C@H]1F
InChIInChI=1S/C9H20FN5O2/c1-17-6-2-3-15(4-5(6)10)8(16)7(11)14-9(12)13/h5-7,9,14H,2-4,11-13H2,1H3/t5-,6+,7?/m1/s1
InChIKeyVZTZVMDTUVDNKW-JEAXJGTLSA-N
XLogP-2.35
TPSA119.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 121265292
2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 134827899
2-(3-fluoro-4-methoxypiperidin-1-yl)propanamide
CID 118208339
(4S)-4-[(3R,4S)-3-fluoro-4-methoxypiperidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 121265392
(5R)-5-[(3R)-3-fluoro-4-methoxypiperidine-1-carbonyl]pyrrolidin-2-one
CID 121265380
(4R)-3-fluoro-4-methoxypyrrolidine-1-carbonyl iodide
CID 89331799
(3-aminopiperidin-4-yl)-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]methanone
CID 139353797
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(3-methylimidazolidin-4-yl)methanone
CID 121265296
1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-2-pyrazolidin-3-ylethanone
CID 121265344
2-amino-1-(3-fluoro-4-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 130635409
1-[4-[2-(3-fluoro-4-methoxypiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 156707378
(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 102957351

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (CID 121265358) is 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)C(N)NC(N)N)C[C@H]1F.
What is the InChIKey of 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is VZTZVMDTUVDNKW-JEAXJGTLSA-N. The full InChI is InChI=1S/C9H20FN5O2/c1-17-6-2-3-15(4-5(6)10)8(16)7(11)14-9(12)13/h5-7,9,14H,2-4,11-13H2,1H3/t5-,6+,7?/m1/s1.
What are the key properties of 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 249.29 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121265358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).