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

C10H21FN4O2 — CID 121265315

IUPAC2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)CN(CN)CN)C[C@H]1F
InChIInChI=1S/C10H21FN4O2/c1-17-9-2-3-15(4-8(9)11)10(16)5-14(6-12)7-13/h8-9H,2-7,12-13H2,1H3/t8-,9+/m1/s1
InChIKeyYJEGULSKUJIUIQ-BDAKNGLRSA-N
MW248.30 g/mol
LogP-1.29
Rot. Bonds5

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

2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 121265315) has the molecular formula C10H21FN4O2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID121265315
Molecular FormulaC10H21FN4O2
Molecular Weight248.30 g/mol
Exact Mass248.16
IUPAC Name2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)CN(CN)CN)C[C@H]1F
InChIInChI=1S/C10H21FN4O2/c1-17-9-2-3-15(4-8(9)11)10(16)5-14(6-12)7-13/h8-9H,2-7,12-13H2,1H3/t8-,9+/m1/s1
InChIKeyYJEGULSKUJIUIQ-BDAKNGLRSA-N
XLogP-1.29
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (CID 121265315) is 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)CN(CN)CN)C[C@H]1F.
What is the InChIKey of 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is YJEGULSKUJIUIQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H21FN4O2/c1-17-9-2-3-15(4-8(9)11)10(16)5-14(6-12)7-13/h8-9H,2-7,12-13H2,1H3/t8-,9+/m1/s1.
What are the key properties of 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 248.30 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(aminomethyl)amino]-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121265315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).