methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate

C12H22N2O3 — CID 22985327

IUPACmethyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
SMILESCNC1CCC(C)(C)CN(CC(=O)OC)C1=O
InChIInChI=1S/C12H22N2O3/c1-12(2)6-5-9(13-3)11(16)14(8-12)7-10(15)17-4/h9,13H,5-8H2,1-4H3
InChIKeyQHPADEQOACECQV-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.40
Rot. Bonds3

About methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate

methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate (PubChem CID 22985327) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
PubChem CID22985327
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
SMILESCNC1CCC(C)(C)CN(CC(=O)OC)C1=O
InChIInChI=1S/C12H22N2O3/c1-12(2)6-5-9(13-3)11(16)14(8-12)7-10(15)17-4/h9,13H,5-8H2,1-4H3
InChIKeyQHPADEQOACECQV-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 11218678
2,2,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]hexanamide
CID 11254190
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
methyl 2-[(3S)-3-formamido-2-oxoazepan-1-yl]acetate
CID 10082485
methyl 2-[(2S)-2-amino-4-methylpentanamido]acetate
CID 10943550
methyl (2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoate
CID 11830872
methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
CID 44298704
Methyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 16007385
Methyl dimethylleucylglycinate
CID 171904745
2-[3-[[1-(Fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
N-Acetyl-alanyl-leucyl-alanine methylester
CID 134719521
N-Acetyl-alanyl-leucyl-glycine methylester
CID 134781513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate?
The IUPAC name of methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate (CID 22985327) is methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate is CNC1CCC(C)(C)CN(CC(=O)OC)C1=O.
What is the InChIKey of methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate?
The InChIKey is QHPADEQOACECQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2)6-5-9(13-3)11(16)14(8-12)7-10(15)17-4/h9,13H,5-8H2,1-4H3.
What are the key properties of methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate?
methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate has a molecular weight of 242.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 22985327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).