(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one

C21H23NO7 — CID 11069431

IUPAC(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one
SMILESCO[C@H]1C(=O)N(C2=C[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H]1[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO7/c1-21(2)26-10-14(29-21)13-9-12(20(24)27-13)22-15(18(25-3)19(22)23)17-16(28-17)11-7-5-4-6-8-11/h4-9,13-18H,10H2,1-3H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyZJPKEHXYCLXVJN-SJUNHDGSSA-N
MW401.42 g/mol
LogP1.31
Rot. Bonds5

About (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one

(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one (PubChem CID 11069431) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one
PubChem CID11069431
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one
SMILESCO[C@H]1C(=O)N(C2=C[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H]1[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO7/c1-21(2)26-10-14(29-21)13-9-12(20(24)27-13)22-15(18(25-3)19(22)23)17-16(28-17)11-7-5-4-6-8-11/h4-9,13-18H,10H2,1-3H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyZJPKEHXYCLXVJN-SJUNHDGSSA-N
XLogP1.31
TPSA86.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one (CID 11069431) is (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one is CO[C@H]1C(=O)N(C2=C[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H]1[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one?
The InChIKey is ZJPKEHXYCLXVJN-SJUNHDGSSA-N. The full InChI is InChI=1S/C21H23NO7/c1-21(2)26-10-14(29-21)13-9-12(20(24)27-13)22-15(18(25-3)19(22)23)17-16(28-17)11-7-5-4-6-8-11/h4-9,13-18H,10H2,1-3H3/t13-,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one?
(3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one has a molecular weight of 401.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one is sourced from PubChem (CID 11069431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).