4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid

C12H21NO4 — CID 66236749

IUPAC4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCCCCCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13(2)10-8-17-7-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyCWLKJZRTEQXMAN-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds6

About 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid

4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid (PubChem CID 66236749) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
PubChem CID66236749
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCCCCCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13(2)10-8-17-7-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyCWLKJZRTEQXMAN-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
CID 66235341
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235528
4-[[butan-2-yl(butyl)carbamoyl]-methylamino]oxolane-3-carboxylic acid
CID 66266526
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
4-[4-aminobutanoyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254547
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[[(2R)-2-aminopentanoyl]-methylamino]oxolane-3-carboxylic acid
CID 107570009

Frequently Asked Questions

What is the IUPAC name of 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid (CID 66236749) is 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid is CCCCCC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid?
The InChIKey is CWLKJZRTEQXMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13(2)10-8-17-7-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid?
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).