(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine

C16H27F2N — CID 142948092

IUPAC(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine
SMILESC=C(C(F)C/C(F)=C\CC)[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C16H27F2N/c1-6-7-14(17)10-15(18)12(2)13-8-9-19(11-13)16(3,4)5/h7,13,15H,2,6,8-11H2,1,3-5H3/b14-7+/t13-,15?/m0/s1
InChIKeyJJWRHJZMKDPQHL-WSJKNJTOSA-N
MW271.39 g/mol
LogP4.65
Rot. Bonds5

About (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine

(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine (PubChem CID 142948092) has the molecular formula C16H27F2N and a molecular weight of 271.39 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine
PubChem CID142948092
Molecular FormulaC16H27F2N
Molecular Weight271.39 g/mol
Exact Mass271.21
IUPAC Name(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine
SMILESC=C(C(F)C/C(F)=C\CC)[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C16H27F2N/c1-6-7-14(17)10-15(18)12(2)13-8-9-19(11-13)16(3,4)5/h7,13,15H,2,6,8-11H2,1,3-5H3/b14-7+/t13-,15?/m0/s1
InChIKeyJJWRHJZMKDPQHL-WSJKNJTOSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine?
The IUPAC name of (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine (CID 142948092) is (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine.
What is the SMILES notation for (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine?
The canonical SMILES for (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine is C=C(C(F)C/C(F)=C\CC)[C@H]1CCN(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine?
The InChIKey is JJWRHJZMKDPQHL-WSJKNJTOSA-N. The full InChI is InChI=1S/C16H27F2N/c1-6-7-14(17)10-15(18)12(2)13-8-9-19(11-13)16(3,4)5/h7,13,15H,2,6,8-11H2,1,3-5H3/b14-7+/t13-,15?/m0/s1.
What are the key properties of (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine?
(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine has a molecular weight of 271.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine is sourced from PubChem (CID 142948092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).