(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

C18H19F4NO4 — CID 165010120

IUPAC(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1
InChIInChI=1S/C18H19F4NO4/c19-15-6-13(18(20,21)22)3-2-12(15)10-26-14-7-23(8-14)16(24)4-1-11-5-17(25)27-9-11/h2-3,6,11,14H,1,4-5,7-10H2/t11-/m0/s1
InChIKeyJONNRXZAHDLUFF-NSHDSACASA-N
MW389.35 g/mol
LogP2.92
Rot. Bonds6

About (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (PubChem CID 165010120) has the molecular formula C18H19F4NO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
PubChem CID165010120
Molecular FormulaC18H19F4NO4
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Name(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1
InChIInChI=1S/C18H19F4NO4/c19-15-6-13(18(20,21)22)3-2-12(15)10-26-14-7-23(8-14)16(24)4-1-11-5-17(25)27-9-11/h2-3,6,11,14H,1,4-5,7-10H2/t11-/m0/s1
InChIKeyJONNRXZAHDLUFF-NSHDSACASA-N
XLogP2.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (CID 165010120) is (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)CO1.
What is the InChIKey of (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The InChIKey is JONNRXZAHDLUFF-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F4NO4/c19-15-6-13(18(20,21)22)3-2-12(15)10-26-14-7-23(8-14)16(24)4-1-11-5-17(25)27-9-11/h2-3,6,11,14H,1,4-5,7-10H2/t11-/m0/s1.
What are the key properties of (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one has a molecular weight of 389.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is sourced from PubChem (CID 165010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).