[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

C24H27NO5 — CID 8977625

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-17(23(27)25-15-5-3-4-6-16-25)29-24(28)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30-18(2)26/h7-14,17H,3-6,15-16H2,1-2H3/t17-/m1/s1
InChIKeyKEKYPFLSUWDQSH-QGZVFWFLSA-N
MW409.48 g/mol
LogP4.23
Rot. Bonds5

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 8977625) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID8977625
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-17(23(27)25-15-5-3-4-6-16-25)29-24(28)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30-18(2)26/h7-14,17H,3-6,15-16H2,1-2H3/t17-/m1/s1
InChIKeyKEKYPFLSUWDQSH-QGZVFWFLSA-N
XLogP4.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999432
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 55443839
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 26201640
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954915
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383823
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] acetate
CID 168848786

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (CID 8977625) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is KEKYPFLSUWDQSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27NO5/c1-17(23(27)25-15-5-3-4-6-16-25)29-24(28)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30-18(2)26/h7-14,17H,3-6,15-16H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 409.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 8977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).