(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C19H22F3NO5 — CID 67362484

IUPAC(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C19H22F3NO5/c1-18(2)23(17(25)26)15(11-28-18)14(5-4-6-16(24)27-3)12-7-9-13(10-8-12)19(20,21)22/h4,6-10,14-15H,5,11H2,1-3H3,(H,25,26)/b6-4+/t14-,15+/m0/s1
InChIKeyDNFMTYSYQZBMPT-UNCXAERMSA-N
MW401.38 g/mol
LogP4.02
Rot. Bonds5

About (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67362484) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID67362484
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C19H22F3NO5/c1-18(2)23(17(25)26)15(11-28-18)14(5-4-6-16(24)27-3)12-7-9-13(10-8-12)19(20,21)22/h4,6-10,14-15H,5,11H2,1-3H3,(H,25,26)/b6-4+/t14-,15+/m0/s1
InChIKeyDNFMTYSYQZBMPT-UNCXAERMSA-N
XLogP4.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 67362484) is (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is COC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)O.
What is the InChIKey of (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is DNFMTYSYQZBMPT-UNCXAERMSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-18(2)23(17(25)26)15(11-28-18)14(5-4-6-16(24)27-3)12-7-9-13(10-8-12)19(20,21)22/h4,6-10,14-15H,5,11H2,1-3H3,(H,25,26)/b6-4+/t14-,15+/m0/s1.
What are the key properties of (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).