methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate

C12H13Cl2NO2 — CID 51432981

IUPACmethyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)8-4-5-15-11(8)7-2-3-9(13)10(14)6-7/h2-3,6,8,11,15H,4-5H2,1H3/t8-,11+/m1/s1
InChIKeyLBFZVPWKURKLJQ-KCJUWKMLSA-N
MW274.15 g/mol
LogP2.82
Rot. Bonds2

About methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate

methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 51432981) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
PubChem CID51432981
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)8-4-5-15-11(8)7-2-3-9(13)10(14)6-7/h2-3,6,8,11,15H,4-5H2,1H3/t8-,11+/m1/s1
InChIKeyLBFZVPWKURKLJQ-KCJUWKMLSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl 2-(4-hydroxyphenyl)piperidine-3-carboxylate
CID 105496106
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
CID 178194365
methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
CID 91349556
methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
CID 10957323

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate (CID 51432981) is methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is LBFZVPWKURKLJQ-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-17-12(16)8-4-5-15-11(8)7-2-3-9(13)10(14)6-7/h2-3,6,8,11,15H,4-5H2,1H3/t8-,11+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate?
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 51432981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).