pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate

C12H23NO4 — CID 91714256

IUPACpentyl 2-[ethoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-7-8-9-17-11(14)10(3)13(4)12(15)16-6-2/h10H,5-9H2,1-4H3
InChIKeyKQBYBGTWFJDBGE-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.20
Rot. Bonds7

About pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate

pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate (PubChem CID 91714256) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[ethoxycarbonyl(methyl)amino]propanoate
PubChem CID91714256
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepentyl 2-[ethoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-7-8-9-17-11(14)10(3)13(4)12(15)16-6-2/h10H,5-9H2,1-4H3
InChIKeyKQBYBGTWFJDBGE-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate (CID 91714256) is pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate is CCCCCOC(=O)C(C)N(C)C(=O)OCC.
What is the InChIKey of pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate?
The InChIKey is KQBYBGTWFJDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-7-8-9-17-11(14)10(3)13(4)12(15)16-6-2/h10H,5-9H2,1-4H3.
What are the key properties of pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate?
pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate has a molecular weight of 245.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[ethoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91714256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).