propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate

C12H23NO4 — CID 91723027

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

About propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate

propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91723027) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91723027
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepropyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCOC(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-6-8-17-11(14)10(9(3)4)13(5)12(15)16-7-2/h9-10H,6-8H2,1-5H3
InChIKeySUTCEFQAMKQUNL-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 propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91723027) is propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCOC(=O)C(C(C)C)N(C)C(=O)OCC.
What is the InChIKey of propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is SUTCEFQAMKQUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-8-17-11(14)10(9(3)4)13(5)12(15)16-7-2/h9-10H,6-8H2,1-5H3.
What are the key properties of propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate?
propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate 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 propyl 2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91723027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).