2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C15H27NO6 — CID 126670549

IUPAC2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](O)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-5-6-7-21-12(18)11-8-15(20,10-17)9-16(11)13(19)22-14(2,3)4/h11,17,20H,5-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyLOAPCPHSIRUJAW-XHDPSFHLSA-N
MW317.38 g/mol
LogP1.06
Rot. Bonds5

About 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 126670549) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID126670549
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](O)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-5-6-7-21-12(18)11-8-15(20,10-17)9-16(11)13(19)22-14(2,3)4/h11,17,20H,5-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyLOAPCPHSIRUJAW-XHDPSFHLSA-N
XLogP1.06
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 126670549) is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@](O)(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LOAPCPHSIRUJAW-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H27NO6/c1-5-6-7-21-12(18)11-8-15(20,10-17)9-16(11)13(19)22-14(2,3)4/h11,17,20H,5-10H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126670549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).