1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine

C25H50FN — CID 159337585

IUPAC1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCCC1C(C)(C)C
InChIInChI=1S/C13H26.C12H24FN/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeyLFSVPACMTRQRSZ-UHFFFAOYSA-N
MW383.68 g/mol
LogP7.74
Rot. Bonds

About 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine

1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine (PubChem CID 159337585) has the molecular formula C25H50FN and a molecular weight of 383.68 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine.

Molecular Properties

Compound Name1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
PubChem CID159337585
Molecular FormulaC25H50FN
Molecular Weight383.68 g/mol
Exact Mass383.39
IUPAC Name1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCCC1C(C)(C)C
InChIInChI=1S/C13H26.C12H24FN/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeyLFSVPACMTRQRSZ-UHFFFAOYSA-N
XLogP7.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.68
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-ditert-butyl-4-fluoropyrrolidine
CID 58185605
1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine
CID 160819870
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
(4S)-1-tert-butyl-2-(2-cyclopropylphenyl)-4-fluoropyrrolidine
CID 167249143
[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
CID 123267586
3-tert-butyl-2-fluorocyclohexan-1-ol
CID 164775323
(1S,2S,6R)-2-tert-butyl-6-fluorocyclohexan-1-amine
CID 125452002
(1S,2S,6S)-2-tert-butyl-6-fluorocyclohexan-1-amine
CID 125452009
1,2-ditert-butylcyclobutane;1,2-ditert-butylcyclohexane;1,3-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161413124
6-tert-butyl-6-azabicyclo[3.2.1]octane
CID 153491969
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine?
The IUPAC name of 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine (CID 159337585) is 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine.
What is the SMILES notation for 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine?
The canonical SMILES for 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine is CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCCC1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine?
The InChIKey is LFSVPACMTRQRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.C12H24FN/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3.
What are the key properties of 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine?
1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine has a molecular weight of 383.68 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine is sourced from PubChem (CID 159337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).