butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate

C13H25NO3 — CID 123515141

IUPACbutyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)C1CC(O)N(CC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-4-5-6-17-13(16)11-7-12(15)14(9-11)8-10(2)3/h10-12,15H,4-9H2,1-3H3
InChIKeyXYVGDSTYRLUCGH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.63
Rot. Bonds6

About butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate

butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate (PubChem CID 123515141) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate
PubChem CID123515141
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namebutyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)C1CC(O)N(CC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-4-5-6-17-13(16)11-7-12(15)14(9-11)8-10(2)3/h10-12,15H,4-9H2,1-3H3
InChIKeyXYVGDSTYRLUCGH-UHFFFAOYSA-N
XLogP1.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The IUPAC name of butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate (CID 123515141) is butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate is CCCCOC(=O)C1CC(O)N(CC(C)C)C1.
What is the InChIKey of butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
The InChIKey is XYVGDSTYRLUCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-17-13(16)11-7-12(15)14(9-11)8-10(2)3/h10-12,15H,4-9H2,1-3H3.
What are the key properties of butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate?
butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-hydroxy-1-(2-methylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 123515141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).