(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one

C27H30N2O6 — CID 99845605

IUPAC(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
SMILESCOc1cccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3c(C)noc3C)cc2)c1
InChIInChI=1S/C27H30N2O6/c1-17-24(18(2)35-28-17)16-33-20-11-9-19(10-12-20)25-26(34-22-7-4-6-21(14-22)31-3)27(30)29(25)15-23-8-5-13-32-23/h4,6-7,9-12,14,23,25-26H,5,8,13,15-16H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyPXINJIOJJFVRTO-ARMFNRFLSA-N
MW478.55 g/mol
LogP4.39
Rot. Bonds9

About (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one

(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one (PubChem CID 99845605) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
PubChem CID99845605
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
SMILESCOc1cccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3c(C)noc3C)cc2)c1
InChIInChI=1S/C27H30N2O6/c1-17-24(18(2)35-28-17)16-33-20-11-9-19(10-12-20)25-26(34-22-7-4-6-21(14-22)31-3)27(30)29(25)15-23-8-5-13-32-23/h4,6-7,9-12,14,23,25-26H,5,8,13,15-16H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyPXINJIOJJFVRTO-ARMFNRFLSA-N
XLogP4.39
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
CID 4915862
(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
CID 129377166
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55338031
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 2536445
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42896770
(3-methoxyphenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 32713086
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41323095
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41292877
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217898
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217897
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 46603357

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The IUPAC name of (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one (CID 99845605) is (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one is COc1cccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3c(C)noc3C)cc2)c1.
What is the InChIKey of (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The InChIKey is PXINJIOJJFVRTO-ARMFNRFLSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-17-24(18(2)35-28-17)16-33-20-11-9-19(10-12-20)25-26(34-22-7-4-6-21(14-22)31-3)27(30)29(25)15-23-8-5-13-32-23/h4,6-7,9-12,14,23,25-26H,5,8,13,15-16H2,1-3H3/t23-,25-,26+/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one has a molecular weight of 478.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one is sourced from PubChem (CID 99845605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).