butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate

C15H20FNO3 — CID 125470495

IUPACbutyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
SMILESCCCCOC(=O)O[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-2-3-8-19-15(18)20-14-10-17-9-13(14)11-4-6-12(16)7-5-11/h4-7,13-14,17H,2-3,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyMIXCGYNHFVAGEO-KGLIPLIRSA-N
MW281.33 g/mol
LogP2.83
Rot. Bonds5

About butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate

butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate (PubChem CID 125470495) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Namebutyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
PubChem CID125470495
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namebutyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
SMILESCCCCOC(=O)O[C@H]1CNC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-2-3-8-19-15(18)20-14-10-17-9-13(14)11-4-6-12(16)7-5-11/h4-7,13-14,17H,2-3,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyMIXCGYNHFVAGEO-KGLIPLIRSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.83
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,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate?
The IUPAC name of butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate (CID 125470495) is butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate.
What is the SMILES notation for butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate?
The canonical SMILES for butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate is CCCCOC(=O)O[C@H]1CNC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate?
The InChIKey is MIXCGYNHFVAGEO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-2-3-8-19-15(18)20-14-10-17-9-13(14)11-4-6-12(16)7-5-11/h4-7,13-14,17H,2-3,8-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate?
butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate has a molecular weight of 281.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 125470495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).