(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one

C19H26FNO4 — CID 67834540

IUPAC(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCCC1(C)OC[C@H]([C@@H]2[C@@H]([C@@H](C)F)C(=O)N2C(OC)c2ccccc2)O1
InChIInChI=1S/C19H26FNO4/c1-5-19(3)24-11-14(25-19)16-15(12(2)20)17(22)21(16)18(23-4)13-9-7-6-8-10-13/h6-10,12,14-16,18H,5,11H2,1-4H3/t12-,14-,15-,16-,18?,19?/m1/s1
InChIKeyJSWGLJLVYAECQY-PUWKNSLASA-N
MW351.42 g/mol
LogP3.06
Rot. Bonds6

About (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one

(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one (PubChem CID 67834540) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
PubChem CID67834540
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
SMILESCCC1(C)OC[C@H]([C@@H]2[C@@H]([C@@H](C)F)C(=O)N2C(OC)c2ccccc2)O1
InChIInChI=1S/C19H26FNO4/c1-5-19(3)24-11-14(25-19)16-15(12(2)20)17(22)21(16)18(23-4)13-9-7-6-8-10-13/h6-10,12,14-16,18H,5,11H2,1-4H3/t12-,14-,15-,16-,18?,19?/m1/s1
InChIKeyJSWGLJLVYAECQY-PUWKNSLASA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one (CID 67834540) is (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one is CCC1(C)OC[C@H]([C@@H]2[C@@H]([C@@H](C)F)C(=O)N2C(OC)c2ccccc2)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
The InChIKey is JSWGLJLVYAECQY-PUWKNSLASA-N. The full InChI is InChI=1S/C19H26FNO4/c1-5-19(3)24-11-14(25-19)16-15(12(2)20)17(22)21(16)18(23-4)13-9-7-6-8-10-13/h6-10,12,14-16,18H,5,11H2,1-4H3/t12-,14-,15-,16-,18?,19?/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one?
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one has a molecular weight of 351.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one is sourced from PubChem (CID 67834540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).