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

C28H29NO4 — CID 10623126

IUPAC(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-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](c2ccccc2)O1
InChIInChI=1S/C28H29NO4/c1-28(2)32-24(22-16-10-5-11-17-22)25(33-28)23-26(31-19-21-14-8-4-9-15-21)27(30)29(23)18-20-12-6-3-7-13-20/h3-17,23-26H,18-19H2,1-2H3/t23-,24-,25-,26+/m0/s1
InChIKeyMXZZQLOURRQSAO-ASDGIDEWSA-N
MW443.54 g/mol
LogP4.88
Rot. Bonds7

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

(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10623126) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID10623126
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-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](c2ccccc2)O1
InChIInChI=1S/C28H29NO4/c1-28(2)32-24(22-16-10-5-11-17-22)25(33-28)23-26(31-19-21-14-8-4-9-15-21)27(30)29(23)18-20-12-6-3-7-13-20/h3-17,23-26H,18-19H2,1-2H3/t23-,24-,25-,26+/m0/s1
InChIKeyMXZZQLOURRQSAO-ASDGIDEWSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (CID 10623126) is (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-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](c2ccccc2)O1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is MXZZQLOURRQSAO-ASDGIDEWSA-N. The full InChI is InChI=1S/C28H29NO4/c1-28(2)32-24(22-16-10-5-11-17-22)25(33-28)23-26(31-19-21-14-8-4-9-15-21)27(30)29(23)18-20-12-6-3-7-13-20/h3-17,23-26H,18-19H2,1-2H3/t23-,24-,25-,26+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 443.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).