ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate

C18H33NO5 — CID 123938972

IUPACditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(CCCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-17(2,3)23-15(21)14-11-13(9-7-8-10-20)12-19(14)16(22)24-18(4,5)6/h13-14,20H,7-12H2,1-6H3
InChIKeyJEDJEIOEAQAXKO-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.12
Rot. Bonds5

About ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 123938972) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate
PubChem CID123938972
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nameditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(CCCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-17(2,3)23-15(21)14-11-13(9-7-8-10-20)12-19(14)16(22)24-18(4,5)6/h13-14,20H,7-12H2,1-6H3
InChIKeyJEDJEIOEAQAXKO-UHFFFAOYSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate (CID 123938972) is ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC(CCCCO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JEDJEIOEAQAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-17(2,3)23-15(21)14-11-13(9-7-8-10-20)12-19(14)16(22)24-18(4,5)6/h13-14,20H,7-12H2,1-6H3.
What are the key properties of ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 343.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123938972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).