2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone

C9H18F2N4O2 — CID 121265363

IUPAC2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NCN)CC1(F)F
InChIInChI=1S/C9H18F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7(13)14-5-12/h6-7,14H,2-5,12-13H2,1H3/t6-,7?/m0/s1
InChIKeyMNVVGGJOSRITPM-PKPIPKONSA-N
MW252.26 g/mol
LogP-1.34
Rot. Bonds4

About 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone

2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 121265363) has the molecular formula C9H18F2N4O2 and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID121265363
Molecular FormulaC9H18F2N4O2
Molecular Weight252.26 g/mol
Exact Mass252.14
IUPAC Name2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)NCN)CC1(F)F
InChIInChI=1S/C9H18F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7(13)14-5-12/h6-7,14H,2-5,12-13H2,1H3/t6-,7?/m0/s1
InChIKeyMNVVGGJOSRITPM-PKPIPKONSA-N
XLogP-1.34
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-1.34
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone (CID 121265363) is 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)C(N)NCN)CC1(F)F.
What is the InChIKey of 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is MNVVGGJOSRITPM-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7(13)14-5-12/h6-7,14H,2-5,12-13H2,1H3/t6-,7?/m0/s1.
What are the key properties of 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone?
2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 252.26 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(aminomethylamino)-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121265363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).