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

C13H26N2O3 — CID 62974767

IUPACethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(C)(CCN1CCCOCC1)NC
InChIInChI=1S/C13H26N2O3/c1-4-18-12(16)13(2,14-3)6-8-15-7-5-10-17-11-9-15/h14H,4-11H2,1-3H3
InChIKeyZZUIJJQJWRQMMT-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.64
Rot. Bonds6

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

ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate (PubChem CID 62974767) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
PubChem CID62974767
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(C)(CCN1CCCOCC1)NC
InChIInChI=1S/C13H26N2O3/c1-4-18-12(16)13(2,14-3)6-8-15-7-5-10-17-11-9-15/h14H,4-11H2,1-3H3
InChIKeyZZUIJJQJWRQMMT-UHFFFAOYSA-N
XLogP0.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate with MolForge

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Related Compounds

ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
ethyl 4-(4,4-dimethylpiperidin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 62930956
ethyl 4-(4,4-diethylpiperidin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 63159361
2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
CID 62972427
ethyl 4-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 63635245
ethyl 4-(2,2-dimethylpyrrolidin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 63217699
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023
ethyl 2-(aminomethyl)-2-(2-morpholin-4-ylethyl)pentanoate
CID 106488289
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
CID 62973496
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate (CID 62974767) is ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate is CCOC(=O)C(C)(CCN1CCCOCC1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate?
The InChIKey is ZZUIJJQJWRQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-18-12(16)13(2,14-3)6-8-15-7-5-10-17-11-9-15/h14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate?
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate is sourced from PubChem (CID 62974767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).