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

C23H27NO4 — CID 53391767

IUPAC(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO4/c1-15(25)19-21(18-14-27-23(2,3)28-18)24(22(19)26)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-21,25H,14H2,1-3H3/t15-,18-,19+,21+/m0/s1
InChIKeyDQDCZQKYIRIAAF-XJRBWHPUSA-N
MW381.47 g/mol
LogP3.14
Rot. Bonds5

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

(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (PubChem CID 53391767) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
PubChem CID53391767
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO4/c1-15(25)19-21(18-14-27-23(2,3)28-18)24(22(19)26)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-21,25H,14H2,1-3H3/t15-,18-,19+,21+/m0/s1
InChIKeyDQDCZQKYIRIAAF-XJRBWHPUSA-N
XLogP3.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
(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-[(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
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate
CID 134835017
(4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethylideneazetidin-2-one
CID 134835108
(3S,4S)-1-benzhydryl-4-[(1R)-1,2-dihydroxyethyl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 134835196
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
ethyl (2R)-2-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-2-hydroxyacetate
CID 139091310
(3R,4R)-1-benzyl-4-(hydroxymethyl)-3-(2-methyl-1,3-dioxolan-2-yl)azetidin-2-one
CID 13689828

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (CID 53391767) is (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is C[C@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is DQDCZQKYIRIAAF-XJRBWHPUSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15(25)19-21(18-14-27-23(2,3)28-18)24(22(19)26)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-21,25H,14H2,1-3H3/t15-,18-,19+,21+/m0/s1.
What are the key properties of (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 381.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 53391767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).