methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C13H15ClFNO2 — CID 30980101

IUPACmethyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2/c1-18-13(17)12-6-3-7-16(12)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8H2,1H3/t12-/m0/s1
InChIKeyPLLLCHLTUMGYEZ-LBPRGKRZSA-N
MW271.72 g/mol
LogP2.62
Rot. Bonds3

About methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 30980101) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID30980101
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Namemethyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2/c1-18-13(17)12-6-3-7-16(12)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8H2,1H3/t12-/m0/s1
InChIKeyPLLLCHLTUMGYEZ-LBPRGKRZSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
N-Benzyl-D-proline ethyl ester
CID 688176
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042460
1-[(2-Chlorophenyl)methyl]-5-oxo-L-proline
CID 10658560
methyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127465
Methyl 1-(4-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410219
tert-butyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 44427027

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 30980101) is methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is PLLLCHLTUMGYEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-18-13(17)12-6-3-7-16(12)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 271.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 30980101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).