methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate

C19H20ClNO3 — CID 98006510

IUPACmethyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2Cc2ccccc2)CN1
InChIInChI=1S/C19H20ClNO3/c1-23-19(22)17-11-16(12-21-17)24-18-8-7-15(20)10-14(18)9-13-5-3-2-4-6-13/h2-8,10,16-17,21H,9,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyDOGGXGUWDNLSDC-IAGOWNOFSA-N
MW345.83 g/mol
LogP3.21
Rot. Bonds5

About methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate

methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 98006510) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID98006510
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Namemethyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2Cc2ccccc2)CN1
InChIInChI=1S/C19H20ClNO3/c1-23-19(22)17-11-16(12-21-17)24-18-8-7-15(20)10-14(18)9-13-5-3-2-4-6-13/h2-8,10,16-17,21H,9,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyDOGGXGUWDNLSDC-IAGOWNOFSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831409
methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410464
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate (CID 98006510) is methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cc2Cc2ccccc2)CN1.
What is the InChIKey of methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is DOGGXGUWDNLSDC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-19(22)17-11-16(12-21-17)24-18-8-7-15(20)10-14(18)9-13-5-3-2-4-6-13/h2-8,10,16-17,21H,9,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).