methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride

C12H14ClF2NO2 — CID 86685838

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C12H13F2NO2.ClH/c1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;/h2-4,9-10,15H,5-6H2,1H3;1H/t9-,10+;/m0./s1
InChIKeyZOYYJSSNVZTJPG-BAUSSPIASA-N
MW277.70 g/mol
LogP1.86
Rot. Bonds2

About methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 86685838) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
PubChem CID86685838
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C12H13F2NO2.ClH/c1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;/h2-4,9-10,15H,5-6H2,1H3;1H/t9-,10+;/m0./s1
InChIKeyZOYYJSSNVZTJPG-BAUSSPIASA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 86685838) is methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cl.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is ZOYYJSSNVZTJPG-BAUSSPIASA-N. The full InChI is InChI=1S/C12H13F2NO2.ClH/c1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;/h2-4,9-10,15H,5-6H2,1H3;1H/t9-,10+;/m0./s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 277.70 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 86685838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).