butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate

C14H19FN2O2 — CID 70915957

IUPACbutyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)[C@H]1CNC[C@@H]1c1ccc(F)cn1
InChIInChI=1S/C14H19FN2O2/c1-2-3-6-19-14(18)12-9-16-8-11(12)13-5-4-10(15)7-17-13/h4-5,7,11-12,16H,2-3,6,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyOWKFFACPLVIYLH-RYUDHWBXSA-N
MW266.32 g/mol
LogP1.87
Rot. Bonds5

About butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate

butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate (PubChem CID 70915957) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
PubChem CID70915957
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namebutyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCCCCOC(=O)[C@H]1CNC[C@@H]1c1ccc(F)cn1
InChIInChI=1S/C14H19FN2O2/c1-2-3-6-19-14(18)12-9-16-8-11(12)13-5-4-10(15)7-17-13/h4-5,7,11-12,16H,2-3,6,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyOWKFFACPLVIYLH-RYUDHWBXSA-N
XLogP1.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The IUPAC name of butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate (CID 70915957) is butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The canonical SMILES for butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate is CCCCOC(=O)[C@H]1CNC[C@@H]1c1ccc(F)cn1.
What is the InChIKey of butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The InChIKey is OWKFFACPLVIYLH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-3-6-19-14(18)12-9-16-8-11(12)13-5-4-10(15)7-17-13/h4-5,7,11-12,16H,2-3,6,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 70915957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).