(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid

C9H14F3NO4 — CID 118413066

IUPAC(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](C[C@@H](O)C(F)(F)F)N1C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-8(2)13(7(15)16)5(4-17-8)3-6(14)9(10,11)12/h5-6,14H,3-4H2,1-2H3,(H,15,16)/t5-,6+/m0/s1
InChIKeyFPMPINBEEVKAKD-NTSWFWBYSA-N
MW257.21 g/mol
LogP1.41
Rot. Bonds2

About (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid

(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 118413066) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID118413066
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](C[C@@H](O)C(F)(F)F)N1C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-8(2)13(7(15)16)5(4-17-8)3-6(14)9(10,11)12/h5-6,14H,3-4H2,1-2H3,(H,15,16)/t5-,6+/m0/s1
InChIKeyFPMPINBEEVKAKD-NTSWFWBYSA-N
XLogP1.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid (CID 118413066) is (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](C[C@@H](O)C(F)(F)F)N1C(=O)O.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is FPMPINBEEVKAKD-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2)13(7(15)16)5(4-17-8)3-6(14)9(10,11)12/h5-6,14H,3-4H2,1-2H3,(H,15,16)/t5-,6+/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid?
(4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 257.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 118413066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).