tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate

C21H40N2O5 — CID 165101492

IUPACtert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-8-6-9(2)12(7-8)10(13)14-11(3,4)5;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h8-9H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3/t8-,9-;7-,8-/m00/s1
InChIKeyYKEBOQUKUOWPQQ-LGMBHIPDSA-N
MW400.56 g/mol
LogP4.03
Rot. Bonds

About tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 165101492) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
PubChem CID165101492
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Nametert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-8-6-9(2)12(7-8)10(13)14-11(3,4)5;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h8-9H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3/t8-,9-;7-,8-/m00/s1
InChIKeyYKEBOQUKUOWPQQ-LGMBHIPDSA-N
XLogP4.03
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate (CID 165101492) is tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is YKEBOQUKUOWPQQ-LGMBHIPDSA-N. The full InChI is InChI=1S/C11H21NO2.C10H19NO3/c1-8-6-9(2)12(7-8)10(13)14-11(3,4)5;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h8-9H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3/t8-,9-;7-,8-/m00/s1.
What are the key properties of tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165101492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).