tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

C11H21NO4 — CID 20648577

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZYVBYRKLECISLP-DTWKUNHWSA-N
MW231.29 g/mol
LogP1.00
Rot. Bonds2

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 20648577) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID20648577
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyZYVBYRKLECISLP-DTWKUNHWSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (CID 20648577) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is ZYVBYRKLECISLP-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 20648577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).