ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

C12H23NO4 — CID 91726050

IUPACethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCOC(=O)N(C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-8-17-12(15)13(5)10(9(3)4)11(14)16-7-2/h9-10H,6-8H2,1-5H3
InChIKeyHVNKWJXKSCVNKI-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.05
Rot. Bonds6

About ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (PubChem CID 91726050) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
PubChem CID91726050
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCOC(=O)N(C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-8-17-12(15)13(5)10(9(3)4)11(14)16-7-2/h9-10H,6-8H2,1-5H3
InChIKeyHVNKWJXKSCVNKI-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (CID 91726050) is ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is CCCOC(=O)N(C)C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The InChIKey is HVNKWJXKSCVNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-8-17-12(15)13(5)10(9(3)4)11(14)16-7-2/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is sourced from PubChem (CID 91726050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).