[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C23H30N2O5 — CID 26010113

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O5/c1-16-21(17(2)30-24-16)15-28-20-10-8-19(9-11-20)14-22(26)29-18(3)23(27)25-12-6-4-5-7-13-25/h8-11,18H,4-7,12-15H2,1-3H3/t18-/m1/s1
InChIKeyRJJFSRPEOKPMBS-GOSISDBHSA-N
MW414.50 g/mol
LogP3.75
Rot. Bonds7

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 26010113) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
PubChem CID26010113
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O5/c1-16-21(17(2)30-24-16)15-28-20-10-8-19(9-11-20)14-22(26)29-18(3)23(27)25-12-6-4-5-7-13-25/h8-11,18H,4-7,12-15H2,1-3H3/t18-/m1/s1
InChIKeyRJJFSRPEOKPMBS-GOSISDBHSA-N
XLogP3.75
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 11901571
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42977671
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771162
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42978887
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771032
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 119259954
[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7399133
(3R)-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]piperidine-3-carboxamide
CID 9292651
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 46623373
(2-amino-2-oxoethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771114
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260314
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 46647063

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 26010113) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The InChIKey is RJJFSRPEOKPMBS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-16-21(17(2)30-24-16)15-28-20-10-8-19(9-11-20)14-22(26)29-18(3)23(27)25-12-6-4-5-7-13-25/h8-11,18H,4-7,12-15H2,1-3H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 414.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 26010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).