(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine

C14H26F2N2 — CID 168820338

IUPAC(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine
SMILESCC(C)(C)N1C[C@@H](N2CCC(F)(F)C2)CC1(C)C
InChIInChI=1S/C14H26F2N2/c1-12(2,3)18-9-11(8-13(18,4)5)17-7-6-14(15,16)10-17/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyBCYOPBBPRNWFLK-NSHDSACASA-N
MW260.37 g/mol
LogP2.98
Rot. Bonds1

About (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine

(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine (PubChem CID 168820338) has the molecular formula C14H26F2N2 and a molecular weight of 260.37 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine
PubChem CID168820338
Molecular FormulaC14H26F2N2
Molecular Weight260.37 g/mol
Exact Mass260.21
IUPAC Name(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine
SMILESCC(C)(C)N1C[C@@H](N2CCC(F)(F)C2)CC1(C)C
InChIInChI=1S/C14H26F2N2/c1-12(2,3)18-9-11(8-13(18,4)5)17-7-6-14(15,16)10-17/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyBCYOPBBPRNWFLK-NSHDSACASA-N
XLogP2.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 57911327
(1S,4S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70962183
7-(1,1,1-Trifluoropropan-2-yl)-1,7-diazaspiro[4.4]nonane
CID 117709651
(3R)-N,1-dimethyl-N-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]pyrrolidin-3-amine
CID 126708796
(1S,4S)-2-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035562
1-(2,2-Difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 130719293
2-(2,2-Difluoroethyl)-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 132046280
2-Propan-2-yl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 132046281
(1R,4R)-2-tert-butyl-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 140929418
(5S)-N-methyl-1,5-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 146518654
3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine
CID 147083093
(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 153004181

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine?
The IUPAC name of (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine (CID 168820338) is (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine?
The canonical SMILES for (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine is CC(C)(C)N1C[C@@H](N2CCC(F)(F)C2)CC1(C)C.
What is the InChIKey of (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine?
The InChIKey is BCYOPBBPRNWFLK-NSHDSACASA-N. The full InChI is InChI=1S/C14H26F2N2/c1-12(2,3)18-9-11(8-13(18,4)5)17-7-6-14(15,16)10-17/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine?
(4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine has a molecular weight of 260.37 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 168820338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).