methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate

C12H15FN2O2 — CID 139534312

IUPACmethyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccnc(F)c2)CN1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)10-5-9(7-15-10)4-8-2-3-14-11(13)6-8/h2-3,6,9-10,15H,4-5,7H2,1H3/t9?,10-/m0/s1
InChIKeyYUVSSYVDPBSJDI-AXDSSHIGSA-N
MW238.26 g/mol
LogP0.91
Rot. Bonds3

About methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 139534312) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
PubChem CID139534312
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namemethyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccnc(F)c2)CN1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)10-5-9(7-15-10)4-8-2-3-14-11(13)6-8/h2-3,6,9-10,15H,4-5,7H2,1H3/t9?,10-/m0/s1
InChIKeyYUVSSYVDPBSJDI-AXDSSHIGSA-N
XLogP0.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate (CID 139534312) is methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Cc2ccnc(F)c2)CN1.
What is the InChIKey of methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is YUVSSYVDPBSJDI-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-17-12(16)10-5-9(7-15-10)4-8-2-3-14-11(13)6-8/h2-3,6,9-10,15H,4-5,7H2,1H3/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139534312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).