(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C16H20F3NO4 — CID 71009150

IUPAC(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H]([C@@H](CCO)c2ccc(C(F)(F)F)cc2)N1C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2)20(14(22)23)13(9-24-15)12(7-8-21)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13,21H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyFIQYJYYMJDSOEG-QWHCGFSZSA-N
MW347.33 g/mol
LogP3.29
Rot. Bonds4

About (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 71009150) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID71009150
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H]([C@@H](CCO)c2ccc(C(F)(F)F)cc2)N1C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2)20(14(22)23)13(9-24-15)12(7-8-21)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13,21H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyFIQYJYYMJDSOEG-QWHCGFSZSA-N
XLogP3.29
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 71009150) is (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H]([C@@H](CCO)c2ccc(C(F)(F)F)cc2)N1C(=O)O.
What is the InChIKey of (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is FIQYJYYMJDSOEG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-15(2)20(14(22)23)13(9-24-15)12(7-8-21)10-3-5-11(6-4-10)16(17,18)19/h3-6,12-13,21H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 71009150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).