[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate

C18H25NO4 — CID 135023565

IUPAC[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(20)22-13-17-9-6-10-18(23-15(2)21)12-19(17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyKTCHVRVEABEUHU-QZTJIDSGSA-N
MW319.40 g/mol
LogP2.54
Rot. Bonds5

About [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate

[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate (PubChem CID 135023565) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate
PubChem CID135023565
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(20)22-13-17-9-6-10-18(23-15(2)21)12-19(17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyKTCHVRVEABEUHU-QZTJIDSGSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Benzyl-(2-hexoxy-2-oxoethyl)-dimethylazanium bromide
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Benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium bromide
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CID 137651901
Benzyl-(2-dodecoxy-2-oxoethyl)-dimethylazanium bromide
CID 137652521
Benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium
CID 4268426
1-(1-Phenyl-2-acetoxyethyl)-1,2,5,6-tetrahydropyridine
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(8-Benzyl-7,7-difluoro-8-azabicyclo[3.2.1]octan-2-yl) acetate
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CID 57274096

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate?
The IUPAC name of [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate (CID 135023565) is [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate?
The canonical SMILES for [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate is CC(=O)OC[C@H]1CCC[C@@H](OC(C)=O)CN1Cc1ccccc1.
What is the InChIKey of [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate?
The InChIKey is KTCHVRVEABEUHU-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14(20)22-13-17-9-6-10-18(23-15(2)21)12-19(17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate?
[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate has a molecular weight of 319.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate is sourced from PubChem (CID 135023565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).