1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate

C12H21NO4 — CID 121248021

IUPAC1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-8-9(10(14)16-5)6-7-13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyFXGNPVCOVMTUBO-IUCAKERBSA-N
MW243.30 g/mol
LogP1.80
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 121248021) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
PubChem CID121248021
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-8-9(10(14)16-5)6-7-13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyFXGNPVCOVMTUBO-IUCAKERBSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 23079912
1-[(Tert-butoxy)carbonyl]-5-methylpyrrolidine-3-carboxylic acid
CID 58504770
1-((Tert-butoxy)carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63140943
(2S,3S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 68713817
1-Tert-butyl 3-methyl 2-methylpyrrolidine-1,3-dicarboxylate
CID 112756394
(5R)-1-((Tert-butoxy)carbonyl)-5-methylpyrrolidine-3-carboxylic acid
CID 132352736
1-[(Tert-butoxy)carbonyl]-2-ethylpyrrolidine-3-carboxylic acid
CID 71773399

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate (CID 121248021) is 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is FXGNPVCOVMTUBO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-9(10(14)16-5)6-7-13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 121248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).