butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C20H34N2O5 — CID 91728405

IUPACbutyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C20H34N2O5/c1-5-6-13-26-18(24)16-10-8-11-21(16)17(23)15-9-7-12-22(15)19(25)27-14-20(2,3)4/h15-16H,5-14H2,1-4H3
InChIKeyJOLYGQVXQVXHPH-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.97
Rot. Bonds6

About butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91728405) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91728405
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Namebutyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C20H34N2O5/c1-5-6-13-26-18(24)16-10-8-11-21(16)17(23)15-9-7-12-22(15)19(25)27-14-20(2,3)4/h15-16H,5-14H2,1-4H3
InChIKeyJOLYGQVXQVXHPH-UHFFFAOYSA-N
XLogP2.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
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 butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91728405) is butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C.
What is the InChIKey of butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JOLYGQVXQVXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-5-6-13-26-18(24)16-10-8-11-21(16)17(23)15-9-7-12-22(15)19(25)27-14-20(2,3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91728405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).