(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C14H23FNO6P — CID 135062504

IUPAC(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOP(=O)(OC)C1CC1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C14H23FNO6P/c1-8(2)10-13(3,4)22-12(18)16(10)11(17)14(15)7-9(14)23(19,20-5)21-6/h8-10H,7H2,1-6H3/t9?,10-,14?/m0/s1
InChIKeyXRBSOGIYNSWVFX-XIRUVYRFSA-N
MW351.31 g/mol
LogP2.73
Rot. Bonds5

About (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135062504) has the molecular formula C14H23FNO6P and a molecular weight of 351.31 g/mol. Its IUPAC name is (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID135062504
Molecular FormulaC14H23FNO6P
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOP(=O)(OC)C1CC1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C14H23FNO6P/c1-8(2)10-13(3,4)22-12(18)16(10)11(17)14(15)7-9(14)23(19,20-5)21-6/h8-10H,7H2,1-6H3/t9?,10-,14?/m0/s1
InChIKeyXRBSOGIYNSWVFX-XIRUVYRFSA-N
XLogP2.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367509
(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849564
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(4S)-3-[(2S)-2-[(2R)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307597
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316690
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 6709405
(4R)-3-[(2R)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307653
[(1S,2S)-1-[4-bromo-5-(4-hydroxybutyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl] acetate
CID 6709163

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135062504) is (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is COP(=O)(OC)C1CC1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XRBSOGIYNSWVFX-XIRUVYRFSA-N. The full InChI is InChI=1S/C14H23FNO6P/c1-8(2)10-13(3,4)22-12(18)16(10)11(17)14(15)7-9(14)23(19,20-5)21-6/h8-10H,7H2,1-6H3/t9?,10-,14?/m0/s1.
What are the key properties of (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 351.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135062504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).