tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H27NO4 — CID 139708144

IUPACtert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC1CC(CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h11-12,16H,5-10H2,1-4H3
InChIKeyIUYVHOZCTMGAIO-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.17
Rot. Bonds5

About tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 139708144) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID139708144
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC1CC(CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h11-12,16H,5-10H2,1-4H3
InChIKeyIUYVHOZCTMGAIO-UHFFFAOYSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.17
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 tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 139708144) is tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CCCCOC1CC(CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IUYVHOZCTMGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 273.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139708144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).