(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one

C17H22FNO3 — CID 67833772

IUPAC(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H22FNO3/c1-11(18)14-15(13-10-21-17(2,3)22-13)19(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyAJVOVXCBIPWHEJ-NMFUWQPSSA-N
MW307.36 g/mol
LogP2.52
Rot. Bonds4

About (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one (PubChem CID 67833772) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
PubChem CID67833772
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H22FNO3/c1-11(18)14-15(13-10-21-17(2,3)22-13)19(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyAJVOVXCBIPWHEJ-NMFUWQPSSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one (CID 67833772) is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one is C[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The InChIKey is AJVOVXCBIPWHEJ-NMFUWQPSSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11(18)14-15(13-10-21-17(2,3)22-13)19(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one?
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one has a molecular weight of 307.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one is sourced from PubChem (CID 67833772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).