tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate

C18H33NO4 — CID 146427974

IUPACtert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CCCCCC2(C)OCCO2)C1
InChIInChI=1S/C18H33NO4/c1-17(2,3)23-16(20)19-11-9-15(14-19)8-6-5-7-10-18(4)21-12-13-22-18/h15H,5-14H2,1-4H3/t15-/m1/s1
InChIKeyGVFLJZZPWUHSRF-OAHLLOKOSA-N
MW327.47 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate (PubChem CID 146427974) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate
PubChem CID146427974
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CCCCCC2(C)OCCO2)C1
InChIInChI=1S/C18H33NO4/c1-17(2,3)23-16(20)19-11-9-15(14-19)8-6-5-7-10-18(4)21-12-13-22-18/h15H,5-14H2,1-4H3/t15-/m1/s1
InChIKeyGVFLJZZPWUHSRF-OAHLLOKOSA-N
XLogP3.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]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 (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate (CID 146427974) is tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CCCCCC2(C)OCCO2)C1.
What is the InChIKey of tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate?
The InChIKey is GVFLJZZPWUHSRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H33NO4/c1-17(2,3)23-16(20)19-11-9-15(14-19)8-6-5-7-10-18(4)21-12-13-22-18/h15H,5-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146427974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).