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

C10H19NO4 — CID 10608802

IUPACtert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1CO
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyUFJNFQNQLMGUTQ-YUMQZZPRSA-N
MW217.26 g/mol
LogP0.35
Rot. Bonds1

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

tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10608802) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID10608802
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1CO
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyUFJNFQNQLMGUTQ-YUMQZZPRSA-N
XLogP0.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 10608802) is tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UFJNFQNQLMGUTQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 217.26 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10608802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).