(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H21F2NO3 — CID 135070675

IUPAC(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)F
InChIInChI=1S/C13H21F2NO3/c1-4-5-6-9(11(14)15)12(17)16-10(8(2)3)7-19-13(16)18/h8-11H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyTXADSPKHYCSXCL-NXEZZACHSA-N
MW277.31 g/mol
LogP3.06
Rot. Bonds6

About (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135070675) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID135070675
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)F
InChIInChI=1S/C13H21F2NO3/c1-4-5-6-9(11(14)15)12(17)16-10(8(2)3)7-19-13(16)18/h8-11H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyTXADSPKHYCSXCL-NXEZZACHSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135070675) is (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)F.
What is the InChIKey of (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is TXADSPKHYCSXCL-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-4-5-6-9(11(14)15)12(17)16-10(8(2)3)7-19-13(16)18/h8-11H,4-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 277.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135070675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).