(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one

C15H18F3NO3 — CID 139095407

IUPAC(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one
SMILESCC(C)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-9(2)19-11(13(20)15(16,17)18)12(14(19)21)22-8-10-6-4-3-5-7-10/h3-7,9,11-13,20H,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyFMALXSHOMPLFCO-UPJWGTAASA-N
MW317.31 g/mol
LogP2.11
Rot. Bonds5

About (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one

(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one (PubChem CID 139095407) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one
PubChem CID139095407
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one
SMILESCC(C)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-9(2)19-11(13(20)15(16,17)18)12(14(19)21)22-8-10-6-4-3-5-7-10/h3-7,9,11-13,20H,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyFMALXSHOMPLFCO-UPJWGTAASA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one (CID 139095407) is (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one is CC(C)N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one?
The InChIKey is FMALXSHOMPLFCO-UPJWGTAASA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(2)19-11(13(20)15(16,17)18)12(14(19)21)22-8-10-6-4-3-5-7-10/h3-7,9,11-13,20H,8H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one?
(3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one has a molecular weight of 317.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-phenylmethoxy-1-propan-2-yl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 139095407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).