3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid

C12H21NO4 — CID 81324296

IUPAC3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)C1CCC(C)O1)C(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-4-13(8(2)7-11(14)15)12(16)10-6-5-9(3)17-10/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyRPDAHLKAWUWKGE-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds5

About 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid

3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid (PubChem CID 81324296) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid
PubChem CID81324296
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)C1CCC(C)O1)C(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-4-13(8(2)7-11(14)15)12(16)10-6-5-9(3)17-10/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyRPDAHLKAWUWKGE-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid (CID 81324296) is 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid is CCN(C(=O)C1CCC(C)O1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid?
The InChIKey is RPDAHLKAWUWKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-13(8(2)7-11(14)15)12(16)10-6-5-9(3)17-10/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid?
3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81324296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).