(4S)-1,3-ditert-butyl-4-fluoropyrrolidine

C12H24FN — CID 153470719

IUPAC(4S)-1,3-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FN/c1-11(2,3)9-7-14(8-10(9)13)12(4,5)6/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyIPPLCGCPXFVSOY-QVDQXJPCSA-N
MW201.33 g/mol
LogP3.10
Rot. Bonds

About (4S)-1,3-ditert-butyl-4-fluoropyrrolidine

(4S)-1,3-ditert-butyl-4-fluoropyrrolidine (PubChem CID 153470719) has the molecular formula C12H24FN and a molecular weight of 201.33 g/mol. Its IUPAC name is (4S)-1,3-ditert-butyl-4-fluoropyrrolidine.

Molecular Properties

Compound Name(4S)-1,3-ditert-butyl-4-fluoropyrrolidine
PubChem CID153470719
Molecular FormulaC12H24FN
Molecular Weight201.33 g/mol
Exact Mass201.19
IUPAC Name(4S)-1,3-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FN/c1-11(2,3)9-7-14(8-10(9)13)12(4,5)6/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyIPPLCGCPXFVSOY-QVDQXJPCSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4R)-1-tert-butyl-4-fluoropyrrolidin-3-ol
CID 159687975
(3R,5S)-1-tert-butylpiperidine-3,4,5-triol
CID 172518129
(3R,4S)-1-tert-butyl-4-fluoro-N,N-dimethylpyrrolidin-3-amine
CID 130301851
1,4-ditert-butyl-3-(trifluoromethyl)piperidine
CID 170677204
(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine
CID 177072817
1-tert-butyl-4-methylpyrrolidin-3-ol
CID 58311491
1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]-3,5-difluoropiperidine
CID 176629984
(3R,4R)-4-amino-1-tert-butylpyrrolidin-3-ol
CID 158152274
(1-tert-butyl-4-fluoropyrrolidin-3-yl) hydrogen carbonate
CID 67182782
1,3,5-tritert-butylpiperidine
CID 118013533
3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-ol
CID 90396044
(3R,4R,5S)-1-tert-butyl-4,5-dimethylpiperidin-3-ol
CID 11889808

Frequently Asked Questions

What is the IUPAC name of (4S)-1,3-ditert-butyl-4-fluoropyrrolidine?
The IUPAC name of (4S)-1,3-ditert-butyl-4-fluoropyrrolidine (CID 153470719) is (4S)-1,3-ditert-butyl-4-fluoropyrrolidine.
What is the SMILES notation for (4S)-1,3-ditert-butyl-4-fluoropyrrolidine?
The canonical SMILES for (4S)-1,3-ditert-butyl-4-fluoropyrrolidine is CC(C)(C)C1CN(C(C)(C)C)C[C@H]1F.
What is the InChIKey of (4S)-1,3-ditert-butyl-4-fluoropyrrolidine?
The InChIKey is IPPLCGCPXFVSOY-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24FN/c1-11(2,3)9-7-14(8-10(9)13)12(4,5)6/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1.
What are the key properties of (4S)-1,3-ditert-butyl-4-fluoropyrrolidine?
(4S)-1,3-ditert-butyl-4-fluoropyrrolidine has a molecular weight of 201.33 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,3-ditert-butyl-4-fluoropyrrolidine is sourced from PubChem (CID 153470719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).