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

C10H21FN4O2 — CID 121265295

IUPAC2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NC(C)N)C[C@H]1F
InChIInChI=1S/C10H21FN4O2/c1-6(12)14-9(13)10(16)15-4-3-8(17-2)7(11)5-15/h6-9,14H,3-5,12-13H2,1-2H3/t6?,7-,8+,9?/m1/s1
InChIKeyRZDNPLYCFVCAAS-VOFUFXJISA-N
MW248.30 g/mol
LogP-1.25
Rot. Bonds4

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

2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 121265295) has the molecular formula C10H21FN4O2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID121265295
Molecular FormulaC10H21FN4O2
Molecular Weight248.30 g/mol
Exact Mass248.16
IUPAC Name2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NC(C)N)C[C@H]1F
InChIInChI=1S/C10H21FN4O2/c1-6(12)14-9(13)10(16)15-4-3-8(17-2)7(11)5-15/h6-9,14H,3-5,12-13H2,1-2H3/t6?,7-,8+,9?/m1/s1
InChIKeyRZDNPLYCFVCAAS-VOFUFXJISA-N
XLogP-1.25
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-oxoethyl]acetamide
CID 136514651
N-[(2S)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 121247088
N-[(2S)-1-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 121261864
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-imidazolidin-4-ylmethanone
CID 121265233
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-imidazolidin-2-ylmethanone
CID 121265289
2-amino-2-(aminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 121265293
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(3-methylimidazolidin-4-yl)methanone
CID 121265296
2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 121265315
(2,3-dimethylimidazolidin-4-yl)-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]methanone
CID 121265316
(3,3-Difluoro-4-methoxypiperidin-1-yl)-imidazolidin-2-ylmethanone
CID 121265340
2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 121265358
2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone
CID 121265363

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (CID 121265295) is 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)C(N)NC(C)N)C[C@H]1F.
What is the InChIKey of 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is RZDNPLYCFVCAAS-VOFUFXJISA-N. The full InChI is InChI=1S/C10H21FN4O2/c1-6(12)14-9(13)10(16)15-4-3-8(17-2)7(11)5-15/h6-9,14H,3-5,12-13H2,1-2H3/t6?,7-,8+,9?/m1/s1.
What are the key properties of 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 248.30 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-aminoethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121265295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).