ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate

C12H24N2O3 — CID 62974765

IUPACethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(C)(N)CCN1CCCOCC1
InChIInChI=1S/C12H24N2O3/c1-3-17-11(15)12(2,13)5-7-14-6-4-9-16-10-8-14/h3-10,13H2,1-2H3
InChIKeyKFZOIUYLVLYHTO-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.38
Rot. Bonds5

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

ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate (PubChem CID 62974765) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
PubChem CID62974765
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(C)(N)CCN1CCCOCC1
InChIInChI=1S/C12H24N2O3/c1-3-17-11(15)12(2,13)5-7-14-6-4-9-16-10-8-14/h3-10,13H2,1-2H3
InChIKeyKFZOIUYLVLYHTO-UHFFFAOYSA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
ethyl 2-amino-2-methyl-4-(4-methylazepan-1-yl)butanoate
CID 55248054
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023
ethyl 2-(aminomethyl)-2-(2-morpholin-4-ylethyl)pentanoate
CID 106488289
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
CID 62974570
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
ethyl 2-methyl-2-morpholin-4-ylpropanoate
CID 13022015
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280
ethyl 7-morpholin-4-ylheptanoate
CID 56691255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate (CID 62974765) is ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate is CCOC(=O)C(C)(N)CCN1CCCOCC1.
What is the InChIKey of ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate?
The InChIKey is KFZOIUYLVLYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-17-11(15)12(2,13)5-7-14-6-4-9-16-10-8-14/h3-10,13H2,1-2H3.
What are the key properties of ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate?
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate has a molecular weight of 244.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate is sourced from PubChem (CID 62974765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).