tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate

C11H21NO4 — CID 131033537

IUPACtert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-8(7-13)5-6-9(12)15-4/h8-9,13H,5-7H2,1-4H3/t8-,9?/m0/s1
InChIKeyBDJCPCDJACVKAL-IENPIDJESA-N
MW231.29 g/mol
LogP1.35
Rot. Bonds2

About tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate (PubChem CID 131033537) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
PubChem CID131033537
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-8(7-13)5-6-9(12)15-4/h8-9,13H,5-7H2,1-4H3/t8-,9?/m0/s1
InChIKeyBDJCPCDJACVKAL-IENPIDJESA-N
XLogP1.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
CID 165081876
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (4R)-4-(hydroxymethyl)-2-methyl-1,3-oxazolidine-3-carboxylate
CID 150151533
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate (CID 131033537) is tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate is COC1CC[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The InChIKey is BDJCPCDJACVKAL-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-8(7-13)5-6-9(12)15-4/h8-9,13H,5-7H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 131033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).