2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H10F2N4O2 — CID 129499037

IUPAC2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C7H10F2N4O2/c8-7(9)1-5(3-14)13(4-7)6(15)2-11-12-10/h5,14H,1-4H2/t5-/m0/s1
InChIKeyJCPIUCZOIKTTCS-YFKPBYRVSA-N
MW220.18 g/mol
LogP0.53
Rot. Bonds3

About 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 129499037) has the molecular formula C7H10F2N4O2 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID129499037
Molecular FormulaC7H10F2N4O2
Molecular Weight220.18 g/mol
Exact Mass220.08
IUPAC Name2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C7H10F2N4O2/c8-7(9)1-5(3-14)13(4-7)6(15)2-11-12-10/h5,14H,1-4H2/t5-/m0/s1
InChIKeyJCPIUCZOIKTTCS-YFKPBYRVSA-N
XLogP0.53
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 129499037) is 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is [N-]=[N+]=NCC(=O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JCPIUCZOIKTTCS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10F2N4O2/c8-7(9)1-5(3-14)13(4-7)6(15)2-11-12-10/h5,14H,1-4H2/t5-/m0/s1.
What are the key properties of 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 220.18 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129499037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).