[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid

C10H14F2NO4P — CID 69286165

IUPAC[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid
SMILESO=C1C[C@@H](C2C=CC(F)C(F)C2)NC1P(=O)(O)O
InChIInChI=1S/C10H14F2NO4P/c11-6-2-1-5(3-7(6)12)8-4-9(14)10(13-8)18(15,16)17/h1-2,5-8,10,13H,3-4H2,(H2,15,16,17)/t5?,6?,7?,8-,10?/m0/s1
InChIKeyRQMOGWZXQGJIGE-QQMOFEDWSA-N
MW281.19 g/mol
LogP0.67
Rot. Bonds2

About [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid

[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid (PubChem CID 69286165) has the molecular formula C10H14F2NO4P and a molecular weight of 281.19 g/mol. Its IUPAC name is [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid
PubChem CID69286165
Molecular FormulaC10H14F2NO4P
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid
SMILESO=C1C[C@@H](C2C=CC(F)C(F)C2)NC1P(=O)(O)O
InChIInChI=1S/C10H14F2NO4P/c11-6-2-1-5(3-7(6)12)8-4-9(14)10(13-8)18(15,16)17/h1-2,5-8,10,13H,3-4H2,(H2,15,16,17)/t5?,6?,7?,8-,10?/m0/s1
InChIKeyRQMOGWZXQGJIGE-QQMOFEDWSA-N
XLogP0.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid?
The IUPAC name of [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid (CID 69286165) is [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid.
What is the SMILES notation for [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid?
The canonical SMILES for [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid is O=C1C[C@@H](C2C=CC(F)C(F)C2)NC1P(=O)(O)O.
What is the InChIKey of [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid?
The InChIKey is RQMOGWZXQGJIGE-QQMOFEDWSA-N. The full InChI is InChI=1S/C10H14F2NO4P/c11-6-2-1-5(3-7(6)12)8-4-9(14)10(13-8)18(15,16)17/h1-2,5-8,10,13H,3-4H2,(H2,15,16,17)/t5?,6?,7?,8-,10?/m0/s1.
What are the key properties of [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid?
[(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid has a molecular weight of 281.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)-3-oxopyrrolidin-2-yl]phosphonic acid is sourced from PubChem (CID 69286165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).