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

C21H23NO4 — CID 139795494

IUPAC(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(c2ccccc2)O1
InChIInChI=1S/C21H23NO4/c1-14(23)18-19(22(20(18)24)12-15-8-4-2-5-9-15)17-13-25-21(26-17)16-10-6-3-7-11-16/h2-11,14,17-19,21,23H,12-13H2,1H3/t14-,17+,18-,19-,21?/m1/s1
InChIKeyGDFJQFVPZHSQTF-UVPMZWDOSA-N
MW353.42 g/mol
LogP2.51
Rot. Bonds5

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

(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 139795494) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID139795494
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(c2ccccc2)O1
InChIInChI=1S/C21H23NO4/c1-14(23)18-19(22(20(18)24)12-15-8-4-2-5-9-15)17-13-25-21(26-17)16-10-6-3-7-11-16/h2-11,14,17-19,21,23H,12-13H2,1H3/t14-,17+,18-,19-,21?/m1/s1
InChIKeyGDFJQFVPZHSQTF-UVPMZWDOSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-hydroxy-4-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 390826
(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
4-(1-(Benzyloxy)-2-hydroxyethyl)-3-hydroxy-1-(1-phenylethyl)-2-azetidinone
CID 496416
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(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
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
1-Benzyl-3-(1-hydroxyethyl)-4-(2-phenylmethoxyethyl)azetidin-2-one
CID 13712797
(3S,4R)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-(2-phenylmethoxyethyl)azetidin-2-one
CID 13712799
tert-butyl 2-[(2R,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 15223712
1-Benzyl-3-(1-hydroxyethyl)-4-(1-phenylmethoxypropan-2-yl)azetidin-2-one
CID 23163472
(3S,4R)-1-benzyl-4-[(1R)-1-hydroxyethyl]-3-(1-phenylmethoxypropan-2-yl)azetidin-2-one
CID 57075997

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 139795494) is (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is C[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(c2ccccc2)O1.
What is the InChIKey of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is GDFJQFVPZHSQTF-UVPMZWDOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(23)18-19(22(20(18)24)12-15-8-4-2-5-9-15)17-13-25-21(26-17)16-10-6-3-7-11-16/h2-11,14,17-19,21,23H,12-13H2,1H3/t14-,17+,18-,19-,21?/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 353.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 139795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).