5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid

C14H27NO3 — CID 62298380

IUPAC5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCCCCN(CC1CCC(C(=O)O)O1)C(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-9-15(11(2)3)10-12-7-8-13(18-12)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyQPBXSNREGUEZKH-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds8

About 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid

5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 62298380) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID62298380
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCCCCN(CC1CCC(C(=O)O)O1)C(C)C
InChIInChI=1S/C14H27NO3/c1-4-5-6-9-15(11(2)3)10-12-7-8-13(18-12)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyQPBXSNREGUEZKH-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid (CID 62298380) is 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid is CCCCCN(CC1CCC(C(=O)O)O1)C(C)C.
What is the InChIKey of 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is QPBXSNREGUEZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-9-15(11(2)3)10-12-7-8-13(18-12)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[pentyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).