methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate

C12H24N2O2 — CID 63623762

IUPACmethyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
SMILESCNC(CN1CCCC(C)CC1)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-10-5-4-7-14(8-6-10)9-11(13-2)12(15)16-3/h10-11,13H,4-9H2,1-3H3
InChIKeyQYBILLGKZCWYJG-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate

methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate (PubChem CID 63623762) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
PubChem CID63623762
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
SMILESCNC(CN1CCCC(C)CC1)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-10-5-4-7-14(8-6-10)9-11(13-2)12(15)16-3/h10-11,13H,4-9H2,1-3H3
InChIKeyQYBILLGKZCWYJG-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
methyl 3-(2,4-dimethylpiperidin-1-yl)-2-(methylamino)propanoate
CID 62331651
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(methylamino)propanoate
CID 64582141
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
CID 63623582
3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63623597
methyl 3-(4,4-diethylpiperidin-1-yl)-2-(methylamino)propanoate
CID 63159456
ethyl 2-(methylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103502066
methyl 2-ethyl-4-(4-methylazepan-1-yl)but-2-enoate
CID 77100900
(2R)-1-(4-methylazepan-1-yl)butan-2-amine
CID 130522357
N,3,3-trimethyl-1-(4-methylazepan-1-yl)butan-2-amine
CID 63622402
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate?
The IUPAC name of methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate (CID 63623762) is methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate is CNC(CN1CCCC(C)CC1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate?
The InChIKey is QYBILLGKZCWYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10-5-4-7-14(8-6-10)9-11(13-2)12(15)16-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate?
methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate has a molecular weight of 228.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate is sourced from PubChem (CID 63623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).