tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate

C15H26FNO2 — CID 170052690

IUPACtert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(C)(F)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26FNO2/c1-6-8-15(5,16)10-12-7-9-17(11-12)13(18)19-14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-,15?/m0/s1
InChIKeyNHCWLAPLXXCXPC-SFVWDYPZSA-N
MW271.38 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate (PubChem CID 170052690) has the molecular formula C15H26FNO2 and a molecular weight of 271.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate
PubChem CID170052690
Molecular FormulaC15H26FNO2
Molecular Weight271.38 g/mol
Exact Mass271.19
IUPAC Nametert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(C)(F)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26FNO2/c1-6-8-15(5,16)10-12-7-9-17(11-12)13(18)19-14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-,15?/m0/s1
InChIKeyNHCWLAPLXXCXPC-SFVWDYPZSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate (CID 170052690) is tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate is C=CCC(C)(F)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate?
The InChIKey is NHCWLAPLXXCXPC-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H26FNO2/c1-6-8-15(5,16)10-12-7-9-17(11-12)13(18)19-14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-fluoro-2-methylpent-4-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170052690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).