tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate

C11H21NO4 — CID 14591526

IUPACtert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate
SMILESCOC1(OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5/h6-8H2,1-5H3
InChIKeyXLNNATHHDFGDLI-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate

tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate (PubChem CID 14591526) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate
PubChem CID14591526
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate
SMILESCOC1(OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5/h6-8H2,1-5H3
InChIKeyXLNNATHHDFGDLI-UHFFFAOYSA-N
XLogP1.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US10214537, Example 162
CID 58799596
Tert-butyl 3-acetoxypyrrolidine-1-carboxylate
CID 13466616
3-Fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylic acid
CID 123343759
Tert-butyl 3-fluoro-4-formyloxypyrrolidine-1-carboxylate
CID 137483564
Tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate
CID 141455162
tert-butyl (3R,4R)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 165913124
tert-butyl (3S,4S)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 165916146
tert-butyl (3S,4R)-3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 170032181
Tert-butyl 3-fluorooxypyrrolidine-1-carboxylate
CID 176554751
Tert-butyl 5-ethyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 101022672
(S)-tert-butyl 3-tert-butoxypyrrolidine-1-carboxylate
CID 121004172
tert-Butyl trans-3-(tert-butoxycarbonyloxy)-4-fluoropyrrolidine-1-carboxylate
CID 73977806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate (CID 14591526) is tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate is COC1(OC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate?
The InChIKey is XLNNATHHDFGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5/h6-8H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate?
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14591526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).