methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride

C12H16ClNO2 — CID 86767615

IUPACmethyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11-;/m0./s1
InChIKeyAIGJJVLXPPJJOE-ACMTZBLWSA-N
MW241.72 g/mol
LogP2.07
Rot. Bonds2

About methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride

methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 86767615) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID86767615
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11-;/m0./s1
InChIKeyAIGJJVLXPPJJOE-ACMTZBLWSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride (CID 86767615) is methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1.Cl.
What is the InChIKey of methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is AIGJJVLXPPJJOE-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11-;/m0./s1.
What are the key properties of methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-phenylpyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 86767615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).