4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one

C15H27NO2 — CID 118248067

IUPAC4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1CC[C@H](CCC(C)=O)CN(C)C1
InChIInChI=1S/C15H27NO2/c1-12(17)4-6-14-8-9-15(7-5-13(2)18)11-16(3)10-14/h14-15H,4-11H2,1-3H3/t14-,15+
InChIKeyFRZFXKOFJKRWDT-GASCZTMLSA-N
MW253.39 g/mol
LogP2.68
Rot. Bonds6

About 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one

4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one (PubChem CID 118248067) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one
PubChem CID118248067
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1CC[C@H](CCC(C)=O)CN(C)C1
InChIInChI=1S/C15H27NO2/c1-12(17)4-6-14-8-9-15(7-5-13(2)18)11-16(3)10-14/h14-15H,4-11H2,1-3H3/t14-,15+
InChIKeyFRZFXKOFJKRWDT-GASCZTMLSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one?
The IUPAC name of 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one (CID 118248067) is 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one.
What is the SMILES notation for 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one?
The canonical SMILES for 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one is CC(=O)CC[C@@H]1CC[C@H](CCC(C)=O)CN(C)C1.
What is the InChIKey of 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one?
The InChIKey is FRZFXKOFJKRWDT-GASCZTMLSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(17)4-6-14-8-9-15(7-5-13(2)18)11-16(3)10-14/h14-15H,4-11H2,1-3H3/t14-,15+.
What are the key properties of 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one?
4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one has a molecular weight of 253.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6S)-1-methyl-6-(3-oxobutyl)azepan-3-yl]butan-2-one is sourced from PubChem (CID 118248067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).