benzyl 2,3-dihydroxypyrrolidine-1-carboxylate

C12H15NO4 — CID 11075455

IUPACbenzyl 2,3-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)C1O
InChIInChI=1S/C12H15NO4/c14-10-6-7-13(11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2
InChIKeyQZKPQGUVGZIKLC-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.71
Rot. Bonds2

About benzyl 2,3-dihydroxypyrrolidine-1-carboxylate

benzyl 2,3-dihydroxypyrrolidine-1-carboxylate (PubChem CID 11075455) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is benzyl 2,3-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3-dihydroxypyrrolidine-1-carboxylate
PubChem CID11075455
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namebenzyl 2,3-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)C1O
InChIInChI=1S/C12H15NO4/c14-10-6-7-13(11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2
InChIKeyQZKPQGUVGZIKLC-UHFFFAOYSA-N
XLogP0.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2,3-dihydroxypyrrolidine-1-carboxylate (CID 11075455) is benzyl 2,3-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2,3-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2,3-dihydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)C1O.
What is the InChIKey of benzyl 2,3-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is QZKPQGUVGZIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-6-7-13(11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2.
What are the key properties of benzyl 2,3-dihydroxypyrrolidine-1-carboxylate?
benzyl 2,3-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11075455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).