(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one

C24H29NO6 — CID 10094050

IUPAC(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C24H29NO6/c1-24(2)30-20(18(27)14-26)21(31-24)19-22(29-15-17-11-7-4-8-12-17)23(28)25(19)13-16-9-5-3-6-10-16/h3-12,18-22,26-27H,13-15H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyBPXJENKVPPEWEI-LMYCIYFBSA-N
MW427.50 g/mol
LogP1.86
Rot. Bonds8

About (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one

(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10094050) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID10094050
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C24H29NO6/c1-24(2)30-20(18(27)14-26)21(31-24)19-22(29-15-17-11-7-4-8-12-17)23(28)25(19)13-16-9-5-3-6-10-16/h3-12,18-22,26-27H,13-15H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyBPXJENKVPPEWEI-LMYCIYFBSA-N
XLogP1.86
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (CID 10094050) is (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is CC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is BPXJENKVPPEWEI-LMYCIYFBSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2)30-20(18(27)14-26)21(31-24)19-22(29-15-17-11-7-4-8-12-17)23(28)25(19)13-16-9-5-3-6-10-16/h3-12,18-22,26-27H,13-15H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
(3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 427.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10094050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).