methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate

C13H16ClNO3 — CID 53410391

IUPACmethyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(C)ccc2Cl)CN1
InChIInChI=1S/C13H16ClNO3/c1-8-3-4-10(14)12(5-8)18-9-6-11(15-7-9)13(16)17-2/h3-5,9,11,15H,6-7H2,1-2H3
InChIKeyDWXQWYXLBQNENO-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.93
Rot. Bonds3

About methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate

methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 53410391) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
PubChem CID53410391
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(C)ccc2Cl)CN1
InChIInChI=1S/C13H16ClNO3/c1-8-3-4-10(14)12(5-8)18-9-6-11(15-7-9)13(16)17-2/h3-5,9,11,15H,6-7H2,1-2H3
InChIKeyDWXQWYXLBQNENO-UHFFFAOYSA-N
XLogP1.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 24902855
methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate
CID 56831325
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate (CID 53410391) is methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2cc(C)ccc2Cl)CN1.
What is the InChIKey of methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is DWXQWYXLBQNENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-3-4-10(14)12(5-8)18-9-6-11(15-7-9)13(16)17-2/h3-5,9,11,15H,6-7H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate?
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 53410391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).