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

C21H36N2O5 — CID 91728406

IUPACpentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-5-6-7-14-27-19(25)17-11-9-12-22(17)18(24)16-10-8-13-23(16)20(26)28-15-21(2,3)4/h16-17H,5-15H2,1-4H3
InChIKeyNOLWKJJXJCITCM-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.36
Rot. Bonds7

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

pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91728406) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91728406
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Namepentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-5-6-7-14-27-19(25)17-11-9-12-22(17)18(24)16-10-8-13-23(16)20(26)28-15-21(2,3)4/h16-17H,5-15H2,1-4H3
InChIKeyNOLWKJJXJCITCM-UHFFFAOYSA-N
XLogP3.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91728406) is pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C.
What is the InChIKey of pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is NOLWKJJXJCITCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-5-6-7-14-27-19(25)17-11-9-12-22(17)18(24)16-10-8-13-23(16)20(26)28-15-21(2,3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).