tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate

C11H21NO5 — CID 11334108

IUPACtert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1CO
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(16,7-14)4-8(12)5-13/h8,13-14,16H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyULEXHEGLJVZVBW-KWQFWETISA-N
MW247.29 g/mol
LogP-0.29
Rot. Bonds2

About tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 11334108) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID11334108
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1CO
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(16,7-14)4-8(12)5-13/h8,13-14,16H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyULEXHEGLJVZVBW-KWQFWETISA-N
XLogP-0.29
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(dibenzylamino)methyl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 166873623
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 155904404
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate (CID 11334108) is tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ULEXHEGLJVZVBW-KWQFWETISA-N. The full InChI is InChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-6-11(16,7-14)4-8(12)5-13/h8,13-14,16H,4-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11334108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).