tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate

C11H21NO5 — CID 58886781

IUPACtert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(O)CO)C1
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-4-7(8(14)5-12)9(15)6-13/h7-9,13-15H,4-6H2,1-3H3/t7-,8+,9?/m0/s1
InChIKeyBLFCAPONAMZPJJ-ZQTLJVIJSA-N
MW247.29 g/mol
LogP-0.43
Rot. Bonds2

About tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58886781) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58886781
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nametert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(O)CO)C1
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-4-7(8(14)5-12)9(15)6-13/h7-9,13-15H,4-6H2,1-3H3/t7-,8+,9?/m0/s1
InChIKeyBLFCAPONAMZPJJ-ZQTLJVIJSA-N
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 58886781) is tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(O)CO)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BLFCAPONAMZPJJ-ZQTLJVIJSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-4-7(8(14)5-12)9(15)6-13/h7-9,13-15H,4-6H2,1-3H3/t7-,8+,9?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58886781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).