(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one

C10H11ClF2N3O4+ — CID 163834219

IUPAC(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
SMILESNC1=NC(=O)[N+]2(C=C1F)[C@@H]1O[C@@](CO)(CCl)[C@@H](O)[C@]12F
InChIInChI=1S/C10H10ClF2N3O4/c11-2-9(3-17)6(18)10(13)7(20-9)16(10)1-4(12)5(14)15-8(16)19/h1,6-7,17-18H,2-3H2,(H-,14,15,19)/p+1/t6-,7-,9-,10-,16?/m1/s1
InChIKeyFKMUJILWLYDZJF-NWIDSJJVSA-O
MW310.66 g/mol
LogP-0.53
Rot. Bonds2

About (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one

(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one (PubChem CID 163834219) has the molecular formula C10H11ClF2N3O4+ and a molecular weight of 310.66 g/mol. Its IUPAC name is (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one.

Molecular Properties

Compound Name(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
PubChem CID163834219
Molecular FormulaC10H11ClF2N3O4+
Molecular Weight310.66 g/mol
Exact Mass310.04
IUPAC Name(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
SMILESNC1=NC(=O)[N+]2(C=C1F)[C@@H]1O[C@@](CO)(CCl)[C@@H](O)[C@]12F
InChIInChI=1S/C10H10ClF2N3O4/c11-2-9(3-17)6(18)10(13)7(20-9)16(10)1-4(12)5(14)15-8(16)19/h1,6-7,17-18H,2-3H2,(H-,14,15,19)/p+1/t6-,7-,9-,10-,16?/m1/s1
InChIKeyFKMUJILWLYDZJF-NWIDSJJVSA-O
XLogP-0.53
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The IUPAC name of (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one (CID 163834219) is (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one.
What is the SMILES notation for (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The canonical SMILES for (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one is NC1=NC(=O)[N+]2(C=C1F)[C@@H]1O[C@@](CO)(CCl)[C@@H](O)[C@]12F.
What is the InChIKey of (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The InChIKey is FKMUJILWLYDZJF-NWIDSJJVSA-O. The full InChI is InChI=1S/C10H10ClF2N3O4/c11-2-9(3-17)6(18)10(13)7(20-9)16(10)1-4(12)5(14)15-8(16)19/h1,6-7,17-18H,2-3H2,(H-,14,15,19)/p+1/t6-,7-,9-,10-,16?/m1/s1.
What are the key properties of (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one has a molecular weight of 310.66 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one is sourced from PubChem (CID 163834219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).