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

C22H25NO6 — CID 139603459

IUPAC(3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2CO[C@H](c3ccccc3)O2)c(OC)c1
InChIInChI=1S/C22H25NO6/c1-13(24)19-20(18-12-28-22(29-18)14-7-5-4-6-8-14)23(21(19)25)16-10-9-15(26-2)11-17(16)27-3/h4-11,13,18-20,22,24H,12H2,1-3H3/t13-,18-,19-,20-,22+/m1/s1
InChIKeyCYAUXJVFQHTSEC-VNFUGCTESA-N
MW399.44 g/mol
LogP2.53
Rot. Bonds6

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

(3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 139603459) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID139603459
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2CO[C@H](c3ccccc3)O2)c(OC)c1
InChIInChI=1S/C22H25NO6/c1-13(24)19-20(18-12-28-22(29-18)14-7-5-4-6-8-14)23(21(19)25)16-10-9-15(26-2)11-17(16)27-3/h4-11,13,18-20,22,24H,12H2,1-3H3/t13-,18-,19-,20-,22+/m1/s1
InChIKeyCYAUXJVFQHTSEC-VNFUGCTESA-N
XLogP2.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 139603459) is (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is COc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]2CO[C@H](c3ccccc3)O2)c(OC)c1.
What is the InChIKey of (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is CYAUXJVFQHTSEC-VNFUGCTESA-N. The full InChI is InChI=1S/C22H25NO6/c1-13(24)19-20(18-12-28-22(29-18)14-7-5-4-6-8-14)23(21(19)25)16-10-9-15(26-2)11-17(16)27-3/h4-11,13,18-20,22,24H,12H2,1-3H3/t13-,18-,19-,20-,22+/m1/s1.
What are the key properties of (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 399.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-dimethoxyphenyl)-3-[(1R)-1-hydroxyethyl]-4-[(2S,4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 139603459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).