methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate

C12H13ClFNO3 — CID 45075626

IUPACmethyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2cc(F)ccc2Cl)CN1
InChIInChI=1S/C12H13ClFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-4-7(14)2-3-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyFUWYXWWNUYAGHM-HTLJXXAVSA-N
MW273.69 g/mol
LogP1.76
Rot. Bonds3

About methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 45075626) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID45075626
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Namemethyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2cc(F)ccc2Cl)CN1
InChIInChI=1S/C12H13ClFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-4-7(14)2-3-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyFUWYXWWNUYAGHM-HTLJXXAVSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate (CID 45075626) is methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Oc2cc(F)ccc2Cl)CN1.
What is the InChIKey of methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is FUWYXWWNUYAGHM-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-4-7(14)2-3-9(11)13/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1.
What are the key properties of methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 273.69 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45075626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).