methyl 2-amino-4-(4-methylazepan-1-yl)butanoate

C12H24N2O2 — CID 63623785

IUPACmethyl 2-amino-4-(4-methylazepan-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CCCC(C)CC1
InChIInChI=1S/C12H24N2O2/c1-10-4-3-7-14(8-5-10)9-6-11(13)12(15)16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyMHDIXKCMJGLJHV-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds4

About methyl 2-amino-4-(4-methylazepan-1-yl)butanoate

methyl 2-amino-4-(4-methylazepan-1-yl)butanoate (PubChem CID 63623785) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 2-amino-4-(4-methylazepan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-methylazepan-1-yl)butanoate
PubChem CID63623785
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 2-amino-4-(4-methylazepan-1-yl)butanoate
SMILESCOC(=O)C(N)CCN1CCCC(C)CC1
InChIInChI=1S/C12H24N2O2/c1-10-4-3-7-14(8-5-10)9-6-11(13)12(15)16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyMHDIXKCMJGLJHV-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(3-methylpiperidin-1-yl)butanoate
CID 63028190
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63623762
2-amino-4-methoxy-N-[2-(4-methylpiperidin-1-yl)ethyl]butanamide
CID 62476274
methyl 2-amino-4-(8-azaspiro[4.5]decan-8-yl)butanoate
CID 55160635
ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
CID 63623582
5,5-dimethyl-1-(4-methylazepan-1-yl)hexan-3-amine
CID 113497185
methyl 2-amino-4-(3-azaspiro[5.5]undecan-3-yl)butanoate
CID 63055400
4-(4-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanamide
CID 63028170
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103538234
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
methyl 2-amino-4-(1-methylpiperidin-3-yl)butanoate
CID 116851548

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-methylazepan-1-yl)butanoate?
The IUPAC name of methyl 2-amino-4-(4-methylazepan-1-yl)butanoate (CID 63623785) is methyl 2-amino-4-(4-methylazepan-1-yl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(4-methylazepan-1-yl)butanoate?
The canonical SMILES for methyl 2-amino-4-(4-methylazepan-1-yl)butanoate is COC(=O)C(N)CCN1CCCC(C)CC1.
What is the InChIKey of methyl 2-amino-4-(4-methylazepan-1-yl)butanoate?
The InChIKey is MHDIXKCMJGLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10-4-3-7-14(8-5-10)9-6-11(13)12(15)16-2/h10-11H,3-9,13H2,1-2H3.
What are the key properties of methyl 2-amino-4-(4-methylazepan-1-yl)butanoate?
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate has a molecular weight of 228.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-methylazepan-1-yl)butanoate is sourced from PubChem (CID 63623785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).