(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one

C22H25NO5 — CID 67833740

IUPAC(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCON1C(=O)[C@](Cc2ccccc2)([C@H](C)O)[C@H]1[C@H]1COC(c2ccccc2)O1
InChIInChI=1S/C22H25NO5/c1-15(24)22(13-16-9-5-3-6-10-16)19(23(26-2)21(22)25)18-14-27-20(28-18)17-11-7-4-8-12-17/h3-12,15,18-20,24H,13-14H2,1-2H3/t15-,18+,19+,20?,22+/m0/s1
InChIKeyLULJYVIGXSVKIA-VOMDEECYSA-N
MW383.44 g/mol
LogP2.48
Rot. Bonds6

About (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one

(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 67833740) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID67833740
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCON1C(=O)[C@](Cc2ccccc2)([C@H](C)O)[C@H]1[C@H]1COC(c2ccccc2)O1
InChIInChI=1S/C22H25NO5/c1-15(24)22(13-16-9-5-3-6-10-16)19(23(26-2)21(22)25)18-14-27-20(28-18)17-11-7-4-8-12-17/h3-12,15,18-20,24H,13-14H2,1-2H3/t15-,18+,19+,20?,22+/m0/s1
InChIKeyLULJYVIGXSVKIA-VOMDEECYSA-N
XLogP2.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 67833740) is (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is CON1C(=O)[C@](Cc2ccccc2)([C@H](C)O)[C@H]1[C@H]1COC(c2ccccc2)O1.
What is the InChIKey of (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is LULJYVIGXSVKIA-VOMDEECYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(24)22(13-16-9-5-3-6-10-16)19(23(26-2)21(22)25)18-14-27-20(28-18)17-11-7-4-8-12-17/h3-12,15,18-20,24H,13-14H2,1-2H3/t15-,18+,19+,20?,22+/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 383.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 67833740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).