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

C16H21NO4 — CID 102241721

IUPAC(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
SMILESCO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-10-12(21-16)13-14(19-3)15(18)17(13)9-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyADVOHQPHCHCTSN-HZSPNIEDSA-N
MW291.35 g/mol
LogP1.56
Rot. Bonds4

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

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one (PubChem CID 102241721) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
PubChem CID102241721
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
SMILESCO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-10-12(21-16)13-14(19-3)15(18)17(13)9-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyADVOHQPHCHCTSN-HZSPNIEDSA-N
XLogP1.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[3-[benzyl(methyl)amino]azetidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 121559926
(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 126834002
(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 57305783
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834540
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675090
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(3S,4S)-1-Benzhydryl-4-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(S)-1-hydroxyethyl]-2-azetidinone
CID 53391767
(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 53391769
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one (CID 102241721) is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one is CO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
The InChIKey is ADVOHQPHCHCTSN-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-10-12(21-16)13-14(19-3)15(18)17(13)9-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one?
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 1.56, 4 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)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 102241721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).