(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine

C18H36F2N2 — CID 159630663

IUPAC(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine
SMILESC[C@H]1CC(F)(F)CN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C
InChIInChI=1S/C9H17F2N.C9H19N/c1-7-5-9(10,11)6-12(7)8(2,3)4;1-8-6-5-7-10(8)9(2,3)4/h7H,5-6H2,1-4H3;8H,5-7H2,1-4H3/t7-;8-/m00/s1
InChIKeyMPBTVPXBOXKEIK-MWBUKTMBSA-N
MW318.50 g/mol
LogP4.78
Rot. Bonds

About (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine

(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine (PubChem CID 159630663) has the molecular formula C18H36F2N2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine
PubChem CID159630663
Molecular FormulaC18H36F2N2
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine
SMILESC[C@H]1CC(F)(F)CN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C
InChIInChI=1S/C9H17F2N.C9H19N/c1-7-5-9(10,11)6-12(7)8(2,3)4;1-8-6-5-7-10(8)9(2,3)4/h7H,5-6H2,1-4H3;8H,5-7H2,1-4H3/t7-;8-/m00/s1
InChIKeyMPBTVPXBOXKEIK-MWBUKTMBSA-N
XLogP4.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
CID 163972140
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
CID 157285289
[(3S,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl]methanamine
CID 147072230
2-methyl-2-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 104549070
6-tert-butyl-2,7-dimethyl-2,6-diazaspiro[3.4]octane
CID 168820419
1-tert-butyl-2-methyl-3-[2-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]propyl]pyrrolidine
CID 138581018
1-[(2R)-1-tert-butyl-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 155624492
(5R,7R)-8-tert-butyl-7-methyl-1-oxa-8-azaspiro[4.5]decane
CID 172515568
(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
CID 157275140
(2R)-1-tert-butyl-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
CID 155627087
(3R)-2-tert-butyl-3,7,9-trimethyl-6,10-dioxa-2-azaspiro[4.5]decane
CID 130397202
(2R)-2-methyl-1-(2-methylbutan-2-yl)piperidine
CID 135276968

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine?
The IUPAC name of (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine (CID 159630663) is (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine is C[C@H]1CC(F)(F)CN1C(C)(C)C.C[C@H]1CCCN1C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine?
The InChIKey is MPBTVPXBOXKEIK-MWBUKTMBSA-N. The full InChI is InChI=1S/C9H17F2N.C9H19N/c1-7-5-9(10,11)6-12(7)8(2,3)4;1-8-6-5-7-10(8)9(2,3)4/h7H,5-6H2,1-4H3;8H,5-7H2,1-4H3/t7-;8-/m00/s1.
What are the key properties of (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine?
(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine has a molecular weight of 318.50 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine is sourced from PubChem (CID 159630663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).