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

C20H37NO4 — CID 155281976

IUPACtert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
SMILESCC(CCCCC1(C)OCCO1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37NO4/c1-16(8-6-7-10-20(5)23-12-13-24-20)14-17-9-11-21(15-17)18(22)25-19(2,3)4/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1
InChIKeyGCLMRZBNLGTZLY-DJNXLDHESA-N
MW355.52 g/mol
LogP4.59
Rot. Bonds7

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

tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate (PubChem CID 155281976) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
PubChem CID155281976
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nametert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate
SMILESCC(CCCCC1(C)OCCO1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37NO4/c1-16(8-6-7-10-20(5)23-12-13-24-20)14-17-9-11-21(15-17)18(22)25-19(2,3)4/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1
InChIKeyGCLMRZBNLGTZLY-DJNXLDHESA-N
XLogP4.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate (CID 155281976) is tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate is CC(CCCCC1(C)OCCO1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
The InChIKey is GCLMRZBNLGTZLY-DJNXLDHESA-N. The full InChI is InChI=1S/C20H37NO4/c1-16(8-6-7-10-20(5)23-12-13-24-20)14-17-9-11-21(15-17)18(22)25-19(2,3)4/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155281976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).