tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate

C14H25NO4 — CID 88958822

IUPACtert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CC(C=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h10-12H,5-9H2,1-4H3/t11?,12-/m1/s1
InChIKeyHXSDXKYNLSWTLP-PIJUOVFKSA-N
MW271.36 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate

tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate (PubChem CID 88958822) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate
PubChem CID88958822
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CC(C=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h10-12H,5-9H2,1-4H3/t11?,12-/m1/s1
InChIKeyHXSDXKYNLSWTLP-PIJUOVFKSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate (CID 88958822) is tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate is CCCCO[C@@H]1CC(C=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate?
The InChIKey is HXSDXKYNLSWTLP-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-7-18-12-8-11(10-16)15(9-12)13(17)19-14(2,3)4/h10-12H,5-9H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate?
tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-butoxy-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 88958822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).