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

(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95354140
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
methyl (2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26343664
1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750840
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339

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).