ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate

C12H24N2O2 — CID 63623582

IUPACethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
SMILESCCOC(=O)C(N)CN1CCCC(C)CC1
InChIInChI=1S/C12H24N2O2/c1-3-16-12(15)11(13)9-14-7-4-5-10(2)6-8-14/h10-11H,3-9,13H2,1-2H3
InChIKeyHGZUVTZTDSFBMN-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds4

About ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate

ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate (PubChem CID 63623582) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
PubChem CID63623582
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
SMILESCCOC(=O)C(N)CN1CCCC(C)CC1
InChIInChI=1S/C12H24N2O2/c1-3-16-12(15)11(13)9-14-7-4-5-10(2)6-8-14/h10-11H,3-9,13H2,1-2H3
InChIKeyHGZUVTZTDSFBMN-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

(2R)-1-(4-methylazepan-1-yl)butan-2-amine
CID 130522357
1-(4-methylazepan-1-yl)pentan-2-amine
CID 63624430
ethyl 2-amino-3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62930265
ethyl (2S)-2-amino-3-morpholin-4-ylpropanoate
CID 70159679
ethyl 2-amino-3-(3,4-dimethylpiperazin-1-yl)propanoate
CID 63635584
ethyl 2-amino-3-(3-methoxy-4-methylpiperidin-1-yl)propanoate
CID 102966332
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63623762
ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate
CID 55248054
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63623597
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate (CID 63623582) is ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate is CCOC(=O)C(N)CN1CCCC(C)CC1.
What is the InChIKey of ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate?
The InChIKey is HGZUVTZTDSFBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-16-12(15)11(13)9-14-7-4-5-10(2)6-8-14/h10-11H,3-9,13H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate?
ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate 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 ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate is sourced from PubChem (CID 63623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).