methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate

C12H15NO3 — CID 11229763

IUPACmethyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)13-8-7-10(14)11(13)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyXHXNOLSMAZLSRE-QWRGUYRKSA-N
MW221.26 g/mol
LogP1.56
Rot. Bonds1

About methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate

methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate (PubChem CID 11229763) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate
PubChem CID11229763
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)13-8-7-10(14)11(13)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyXHXNOLSMAZLSRE-QWRGUYRKSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate (CID 11229763) is methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is XHXNOLSMAZLSRE-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)13-8-7-10(14)11(13)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate?
methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11229763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).