(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one

C12H19F2NO3 — CID 56999409

IUPAC(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](CC2CCCCC2)[C@H](C(F)(F)CO)O1
InChIInChI=1S/C12H19F2NO3/c13-12(14,7-16)10-9(15-11(17)18-10)6-8-4-2-1-3-5-8/h8-10,16H,1-7H2,(H,15,17)/t9-,10+/m0/s1
InChIKeyUPBVETVEPYUCRF-VHSXEESVSA-N
MW263.28 g/mol
LogP2.06
Rot. Bonds4

About (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one

(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one (PubChem CID 56999409) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one
PubChem CID56999409
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](CC2CCCCC2)[C@H](C(F)(F)CO)O1
InChIInChI=1S/C12H19F2NO3/c13-12(14,7-16)10-9(15-11(17)18-10)6-8-4-2-1-3-5-8/h8-10,16H,1-7H2,(H,15,17)/t9-,10+/m0/s1
InChIKeyUPBVETVEPYUCRF-VHSXEESVSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one (CID 56999409) is (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one is O=C1N[C@@H](CC2CCCCC2)[C@H](C(F)(F)CO)O1.
What is the InChIKey of (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one?
The InChIKey is UPBVETVEPYUCRF-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19F2NO3/c13-12(14,7-16)10-9(15-11(17)18-10)6-8-4-2-1-3-5-8/h8-10,16H,1-7H2,(H,15,17)/t9-,10+/m0/s1.
What are the key properties of (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one?
(4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one has a molecular weight of 263.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(cyclohexylmethyl)-5-(1,1-difluoro-2-hydroxyethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 56999409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).