methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate

C12H13Cl2NO3 — CID 45075591

IUPACmethyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2ccc(Cl)cc2Cl)CN1
InChIInChI=1S/C12H13Cl2NO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyCRGZQEXVWHUMQC-HTLJXXAVSA-N
MW290.15 g/mol
LogP2.28
Rot. Bonds3

About methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate

methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 45075591) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID45075591
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namemethyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2ccc(Cl)cc2Cl)CN1
InChIInChI=1S/C12H13Cl2NO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyCRGZQEXVWHUMQC-HTLJXXAVSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.28
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 (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
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,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410464
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510
methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831409
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate (CID 45075591) is methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Oc2ccc(Cl)cc2Cl)CN1.
What is the InChIKey of methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is CRGZQEXVWHUMQC-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1.
What are the key properties of methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 290.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).