benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate

C12H15NO4 — CID 14771966

IUPACbenzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m0/s1
InChIKeyOSDPRBVIIIGHPO-QWRGUYRKSA-N
MW237.25 g/mol
LogP0.36
Rot. Bonds2

About benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate

benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 14771966) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID14771966
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namebenzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m0/s1
InChIKeyOSDPRBVIIIGHPO-QWRGUYRKSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate (CID 14771966) is benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is OSDPRBVIIIGHPO-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m0/s1.
What are the key properties of benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate?
benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14771966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).