(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

C20H22ClFN2O5 — CID 118550095

IUPAC(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@@]1(Cc2cc(Cl)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O5/c1-26-12-24-18(11-28-17-5-3-15(22)4-6-17)20(19(24)25,29-13-27-2)10-16-9-14(21)7-8-23-16/h3-9,18H,10-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyXLUPCDIOWMCKFM-AZUAARDMSA-N
MW424.86 g/mol
LogP2.67
Rot. Bonds10

About (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 118550095) has the molecular formula C20H22ClFN2O5 and a molecular weight of 424.86 g/mol. Its IUPAC name is (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
PubChem CID118550095
Molecular FormulaC20H22ClFN2O5
Molecular Weight424.86 g/mol
Exact Mass424.12
IUPAC Name(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
SMILESCOCO[C@@]1(Cc2cc(Cl)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O5/c1-26-12-24-18(11-28-17-5-3-15(22)4-6-17)20(19(24)25,29-13-27-2)10-16-9-14(21)7-8-23-16/h3-9,18H,10-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyXLUPCDIOWMCKFM-AZUAARDMSA-N
XLogP2.67
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
CID 118549704
(3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxypyridin-2-yl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one
CID 118549741
(3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]pyridin-2-yl]methyl]azetidin-2-one
CID 118549858
(3R,4S)-3-[[4-(2-cyclopropylethoxy)pyridin-2-yl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]azetidin-2-one
CID 118549890
(3R,4S)-4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]azetidin-2-one
CID 118549894
(3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]pyridin-2-yl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
CID 126736945
3-[[4-(4,4-Difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one
CID 126762624
(3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one
CID 126762802
3-(Methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
CID 126762848
(3R,4S)-4-[(3-fluoro-5-methoxyphenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-3-[(4-methoxy-2-pyridinyl)methyl]azetidin-2-one
CID 130185053
(3R,4S)-3-[[4-(2-cyclopropylethoxy)pyridin-2-yl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192859
(3R,4S)-3-[[4-(2-cyclopropylethoxy)pyridin-2-yl]methyl]-3-(methoxymethoxy)-1-(methoxymethoxymethyl)-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 139513860

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 118550095) is (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@@]1(Cc2cc(Cl)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
The InChIKey is XLUPCDIOWMCKFM-AZUAARDMSA-N. The full InChI is InChI=1S/C20H22ClFN2O5/c1-26-12-24-18(11-28-17-5-3-15(22)4-6-17)20(19(24)25,29-13-27-2)10-16-9-14(21)7-8-23-16/h3-9,18H,10-13H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?
(3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 424.86 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-chloro-2-pyridinyl)methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 118550095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).