methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate

C13H14ClF2NO2 — CID 139534290

IUPACmethyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccc(F)c(Cl)c2F)CN1
InChIInChI=1S/C13H14ClF2NO2/c1-19-13(18)10-5-7(6-17-10)4-8-2-3-9(15)11(14)12(8)16/h2-3,7,10,17H,4-6H2,1H3/t7?,10-/m0/s1
InChIKeyRFLHLBGLHAZHFX-MHPPCMCBSA-N
MW289.71 g/mol
LogP2.31
Rot. Bonds3

About methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 139534290) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID139534290
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Namemethyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccc(F)c(Cl)c2F)CN1
InChIInChI=1S/C13H14ClF2NO2/c1-19-13(18)10-5-7(6-17-10)4-8-2-3-9(15)11(14)12(8)16/h2-3,7,10,17H,4-6H2,1H3/t7?,10-/m0/s1
InChIKeyRFLHLBGLHAZHFX-MHPPCMCBSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 139534290) is methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Cc2ccc(F)c(Cl)c2F)CN1.
What is the InChIKey of methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is RFLHLBGLHAZHFX-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c1-19-13(18)10-5-7(6-17-10)4-8-2-3-9(15)11(14)12(8)16/h2-3,7,10,17H,4-6H2,1H3/t7?,10-/m0/s1.
What are the key properties of methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 289.71 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139534290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).