tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate

C19H35NO4 — CID 146431835

IUPACtert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCCCC2(C)OCCO2)C1
InChIInChI=1S/C19H35NO4/c1-18(2,3)24-17(21)20-12-10-16(15-20)9-7-5-6-8-11-19(4)22-13-14-23-19/h16H,5-15H2,1-4H3
InChIKeyALKLZRIXDZQWGP-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate (PubChem CID 146431835) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
PubChem CID146431835
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nametert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCCCC2(C)OCCO2)C1
InChIInChI=1S/C19H35NO4/c1-18(2,3)24-17(21)20-12-10-16(15-20)9-7-5-6-8-11-19(4)22-13-14-23-19/h16H,5-15H2,1-4H3
InChIKeyALKLZRIXDZQWGP-UHFFFAOYSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-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 tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate (CID 146431835) is tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCCCC2(C)OCCO2)C1.
What is the InChIKey of tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The InChIKey is ALKLZRIXDZQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-18(2,3)24-17(21)20-12-10-16(15-20)9-7-5-6-8-11-19(4)22-13-14-23-19/h16H,5-15H2,1-4H3.
What are the key properties of tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate has a molecular weight of 341.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146431835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).