tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate

C11H21NO4 — CID 91208959

IUPACtert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](CO)C1
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-4-8(6-13)9(5-12)7-14/h8-9,13-14H,4-7H2,1-3H3/t8-,9+
InChIKeyHEFYZXCUGNIOCW-DTORHVGOSA-N
MW231.29 g/mol
LogP0.45
Rot. Bonds2

About tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 91208959) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID91208959
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](CO)C1
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-4-8(6-13)9(5-12)7-14/h8-9,13-14H,4-7H2,1-3H3/t8-,9+
InChIKeyHEFYZXCUGNIOCW-DTORHVGOSA-N
XLogP0.45
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate (CID 91208959) is tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HEFYZXCUGNIOCW-DTORHVGOSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-4-8(6-13)9(5-12)7-14/h8-9,13-14H,4-7H2,1-3H3/t8-,9+.
What are the key properties of tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91208959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).