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

C14H28N2O2 — CID 55248054

IUPACethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate
SMILESCCOC(=O)C(C)(N)CCN1CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-18-13(17)14(3,15)8-11-16-9-5-6-12(2)7-10-16/h12H,4-11,15H2,1-3H3
InChIKeyUCSZDZMSKJENST-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.78
Rot. Bonds5

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

ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate (PubChem CID 55248054) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate
PubChem CID55248054
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nameethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate
SMILESCCOC(=O)C(C)(N)CCN1CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-4-18-13(17)14(3,15)8-11-16-9-5-6-12(2)7-10-16/h12H,4-11,15H2,1-3H3
InChIKeyUCSZDZMSKJENST-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
ethyl 2-amino-4-(2,4-dimethylpiperidin-1-yl)-2-methylbutanoate
CID 62332368
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280
methyl 2-(ethylamino)-2-methyl-4-(4-methylazepan-1-yl)butanoate
CID 55247668
ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
CID 63623582
ethyl 2-amino-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 79184776
2-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pentanamide
CID 61241654
methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
ethyl 2-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 79163910
ethyl 2-amino-6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylhexanoate
CID 64581948
2,2-dimethyl-6-(4-methylazepan-1-yl)hexan-1-amine
CID 106708126
methyl 2-amino-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutanoate
CID 63971410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate (CID 55248054) is ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate is CCOC(=O)C(C)(N)CCN1CCCC(C)CC1.
What is the InChIKey of ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate?
The InChIKey is UCSZDZMSKJENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-18-13(17)14(3,15)8-11-16-9-5-6-12(2)7-10-16/h12H,4-11,15H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate?
ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate has a molecular weight of 256.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate is sourced from PubChem (CID 55248054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).