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

C10H19F2N3O2 — CID 121265401

IUPAC2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one
SMILESCO[C@H]1CCN(C(=O)C(N)CCN)CC1(F)F
InChIInChI=1S/C10H19F2N3O2/c1-17-8-3-5-15(6-10(8,11)12)9(16)7(14)2-4-13/h7-8H,2-6,13-14H2,1H3/t7?,8-/m0/s1
InChIKeyZXESBACZIPUEDR-MQWKRIRWSA-N
MW251.28 g/mol
LogP-0.45
Rot. Bonds4

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

2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one (PubChem CID 121265401) has the molecular formula C10H19F2N3O2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one
PubChem CID121265401
Molecular FormulaC10H19F2N3O2
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one
SMILESCO[C@H]1CCN(C(=O)C(N)CCN)CC1(F)F
InChIInChI=1S/C10H19F2N3O2/c1-17-8-3-5-15(6-10(8,11)12)9(16)7(14)2-4-13/h7-8H,2-6,13-14H2,1H3/t7?,8-/m0/s1
InChIKeyZXESBACZIPUEDR-MQWKRIRWSA-N
XLogP-0.45
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one?
The IUPAC name of 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one (CID 121265401) is 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one is CO[C@H]1CCN(C(=O)C(N)CCN)CC1(F)F.
What is the InChIKey of 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one?
The InChIKey is ZXESBACZIPUEDR-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19F2N3O2/c1-17-8-3-5-15(6-10(8,11)12)9(16)7(14)2-4-13/h7-8H,2-6,13-14H2,1H3/t7?,8-/m0/s1.
What are the key properties of 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one?
2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one has a molecular weight of 251.28 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 121265401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).