1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H26N2O5 — CID 58539688

IUPAC1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1noc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C25H26N2O5/c1-16-22(12-23(28)31-17(2)19-6-4-3-5-7-19)24(32-26-16)20-10-8-18(9-11-20)13-27-14-21(15-27)25(29)30/h3-11,17,21H,12-15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyYMTRKAHIATVSRZ-QGZVFWFLSA-N
MW434.49 g/mol
LogP4.01
Rot. Bonds8

About 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58539688) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58539688
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1noc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C25H26N2O5/c1-16-22(12-23(28)31-17(2)19-6-4-3-5-7-19)24(32-26-16)20-10-8-18(9-11-20)13-27-14-21(15-27)25(29)30/h3-11,17,21H,12-15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyYMTRKAHIATVSRZ-QGZVFWFLSA-N
XLogP4.01
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
CID 163818873
ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539682
1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 58539597
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 58539409
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
1-(2-chlorophenyl)ethyl 2-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]acetate
CID 58539480
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
ethyl 2-[2-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 58539594
ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539348

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58539688) is 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1noc(-c2ccc(CN3CC(C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YMTRKAHIATVSRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-16-22(12-23(28)31-17(2)19-6-4-3-5-7-19)24(32-26-16)20-10-8-18(9-11-20)13-27-14-21(15-27)25(29)30/h3-11,17,21H,12-15H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58539688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).