(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

C17H22ClNO5 — CID 56624269

IUPAC(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](Cl)[C@H]2[C@@H]2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C17H22ClNO5/c1-17(2)23-9-13(24-17)15-14(18)16(20)19(15)8-10-5-6-11(21-3)7-12(10)22-4/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyQFRXZGZTIDNRND-SOUVJXGZSA-N
MW355.82 g/mol
LogP2.17
Rot. Bonds5

About (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 56624269) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID56624269
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](Cl)[C@H]2[C@@H]2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C17H22ClNO5/c1-17(2)23-9-13(24-17)15-14(18)16(20)19(15)8-10-5-6-11(21-3)7-12(10)22-4/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyQFRXZGZTIDNRND-SOUVJXGZSA-N
XLogP2.17
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
CID 118379475
[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid
CID 70430528
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione
CID 11302410
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 14230611
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 56624269) is (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is COc1ccc(CN2C(=O)[C@@H](Cl)[C@H]2[C@@H]2COC(C)(C)O2)c(OC)c1.
What is the InChIKey of (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is QFRXZGZTIDNRND-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-17(2)23-9-13(24-17)15-14(18)16(20)19(15)8-10-5-6-11(21-3)7-12(10)22-4/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m0/s1.
What are the key properties of (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 355.82 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 56624269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).