2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one

C9H17F2N3O2 — CID 121265362

IUPAC2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one
SMILESCO[C@H]1CCN(C(=O)C(N)CN)CC1(F)F
InChIInChI=1S/C9H17F2N3O2/c1-16-7-2-3-14(5-9(7,10)11)8(15)6(13)4-12/h6-7H,2-5,12-13H2,1H3/t6?,7-/m0/s1
InChIKeyWTOVYVINYAVUCZ-MLWJPKLSSA-N
MW237.25 g/mol
LogP-0.85
Rot. Bonds3

About 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one

2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one (PubChem CID 121265362) has the molecular formula C9H17F2N3O2 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one
PubChem CID121265362
Molecular FormulaC9H17F2N3O2
Molecular Weight237.25 g/mol
Exact Mass237.13
IUPAC Name2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one
SMILESCO[C@H]1CCN(C(=O)C(N)CN)CC1(F)F
InChIInChI=1S/C9H17F2N3O2/c1-16-7-2-3-14(5-9(7,10)11)8(15)6(13)4-12/h6-7H,2-5,12-13H2,1H3/t6?,7-/m0/s1
InChIKeyWTOVYVINYAVUCZ-MLWJPKLSSA-N
XLogP-0.85
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one?
The IUPAC name of 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one (CID 121265362) is 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one is CO[C@H]1CCN(C(=O)C(N)CN)CC1(F)F.
What is the InChIKey of 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one?
The InChIKey is WTOVYVINYAVUCZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17F2N3O2/c1-16-7-2-3-14(5-9(7,10)11)8(15)6(13)4-12/h6-7H,2-5,12-13H2,1H3/t6?,7-/m0/s1.
What are the key properties of 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one?
2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one has a molecular weight of 237.25 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 121265362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).