(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

C19H31BrF2NO6PS — CID 10840403

IUPAC(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](Br)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31BrF2NO6PS/c1-6-28-30(25,29-7-2)19(21,22)12(3)15(20)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1
InChIKeyWMBWTCMFOARCKD-GLRLOKQVSA-N
MW550.40 g/mol
LogP4.61
Rot. Bonds8

About (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (PubChem CID 10840403) has the molecular formula C19H31BrF2NO6PS and a molecular weight of 550.40 g/mol. Its IUPAC name is (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
PubChem CID10840403
Molecular FormulaC19H31BrF2NO6PS
Molecular Weight550.40 g/mol
Exact Mass549.08
IUPAC Name(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](Br)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H31BrF2NO6PS/c1-6-28-30(25,29-7-2)19(21,22)12(3)15(20)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1
InChIKeyWMBWTCMFOARCKD-GLRLOKQVSA-N
XLogP4.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The IUPAC name of (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (CID 10840403) is (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.
What is the SMILES notation for (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The canonical SMILES for (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is CCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](Br)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The InChIKey is WMBWTCMFOARCKD-GLRLOKQVSA-N. The full InChI is InChI=1S/C19H31BrF2NO6PS/c1-6-28-30(25,29-7-2)19(21,22)12(3)15(20)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1.
What are the key properties of (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one has a molecular weight of 550.40 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is sourced from PubChem (CID 10840403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).