(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one

C22H27FNO3P — CID 139063840

IUPAC(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one
SMILESCC(=O)[C@@](C)(F)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H27FNO3P/c1-16(25)22(5,23)28(26)24(21(2,3)4)19(17-12-8-6-9-13-17)20(27-28)18-14-10-7-11-15-18/h6-15,19-20H,1-5H3/t19-,20+,22+,28+/m1/s1
InChIKeyQIIVLAJQPYXJNX-ONRXGAIMSA-N
MW403.43 g/mol
LogP6.07
Rot. Bonds4

About (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one

(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one (PubChem CID 139063840) has the molecular formula C22H27FNO3P and a molecular weight of 403.43 g/mol. Its IUPAC name is (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one
PubChem CID139063840
Molecular FormulaC22H27FNO3P
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one
SMILESCC(=O)[C@@](C)(F)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H27FNO3P/c1-16(25)22(5,23)28(26)24(21(2,3)4)19(17-12-8-6-9-13-17)20(27-28)18-14-10-7-11-15-18/h6-15,19-20H,1-5H3/t19-,20+,22+,28+/m1/s1
InChIKeyQIIVLAJQPYXJNX-ONRXGAIMSA-N
XLogP6.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one?
The IUPAC name of (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one (CID 139063840) is (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one.
What is the SMILES notation for (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one?
The canonical SMILES for (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one is CC(=O)[C@@](C)(F)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C.
What is the InChIKey of (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one?
The InChIKey is QIIVLAJQPYXJNX-ONRXGAIMSA-N. The full InChI is InChI=1S/C22H27FNO3P/c1-16(25)22(5,23)28(26)24(21(2,3)4)19(17-12-8-6-9-13-17)20(27-28)18-14-10-7-11-15-18/h6-15,19-20H,1-5H3/t19-,20+,22+,28+/m1/s1.
What are the key properties of (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one?
(3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one has a molecular weight of 403.43 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one is sourced from PubChem (CID 139063840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).