2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid

C13H17F6NO4 — CID 22590589

IUPAC2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid
SMILESCC(C)(C)CCN1C(CC(=O)O)C(=O)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F6NO4/c1-10(2,3)4-5-20-7(6-8(21)22)9(23)24-11(20,12(14,15)16)13(17,18)19/h7H,4-6H2,1-3H3,(H,21,22)
InChIKeyDMECXFMTWRCQFW-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.95
Rot. Bonds4

About 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid

2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid (PubChem CID 22590589) has the molecular formula C13H17F6NO4 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid
PubChem CID22590589
Molecular FormulaC13H17F6NO4
Molecular Weight365.27 g/mol
Exact Mass365.11
IUPAC Name2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid
SMILESCC(C)(C)CCN1C(CC(=O)O)C(=O)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F6NO4/c1-10(2,3)4-5-20-7(6-8(21)22)9(23)24-11(20,12(14,15)16)13(17,18)19/h7H,4-6H2,1-3H3,(H,21,22)
InChIKeyDMECXFMTWRCQFW-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid?
The IUPAC name of 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid (CID 22590589) is 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid is CC(C)(C)CCN1C(CC(=O)O)C(=O)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid?
The InChIKey is DMECXFMTWRCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO4/c1-10(2,3)4-5-20-7(6-8(21)22)9(23)24-11(20,12(14,15)16)13(17,18)19/h7H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid?
2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid has a molecular weight of 365.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutyl)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetic acid is sourced from PubChem (CID 22590589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).