(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine

C15H21F2NO2S — CID 178095116

IUPAC(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine
SMILESCC(C)(C)[S@@](=O)N1CCC[C@@H]1c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2,3)21(19)18-9-5-8-13(18)11-6-4-7-12(10-11)20-14(16)17/h4,6-7,10,13-14H,5,8-9H2,1-3H3/t13-,21-/m1/s1
InChIKeySUFAVFWYMURDRX-LRTDBIEQSA-N
MW317.40 g/mol
LogP3.89
Rot. Bonds4

About (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine

(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine (PubChem CID 178095116) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine
PubChem CID178095116
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine
SMILESCC(C)(C)[S@@](=O)N1CCC[C@@H]1c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2,3)21(19)18-9-5-8-13(18)11-6-4-7-12(10-11)20-14(16)17/h4,6-7,10,13-14H,5,8-9H2,1-3H3/t13-,21-/m1/s1
InChIKeySUFAVFWYMURDRX-LRTDBIEQSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 71059937
(2R)-1-[(R)-tert-butylsulfinyl]-2-(4-methoxyphenyl)piperidine
CID 164673653
(2R)-1-tert-butylsulfinyl-2-thiophen-2-ylpyrrolidine
CID 67330407
N-[3-(difluoromethoxy)phenyl]-2-methylpropane-2-sulfinamide
CID 139414623
(2S)-2-[3-(difluoromethoxy)phenyl]aziridine
CID 55264090
N-[2-(difluoromethoxy)phenyl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313371
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 91762555

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine?
The IUPAC name of (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine (CID 178095116) is (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine.
What is the SMILES notation for (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine?
The canonical SMILES for (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine is CC(C)(C)[S@@](=O)N1CCC[C@@H]1c1cccc(OC(F)F)c1.
What is the InChIKey of (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine?
The InChIKey is SUFAVFWYMURDRX-LRTDBIEQSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-15(2,3)21(19)18-9-5-8-13(18)11-6-4-7-12(10-11)20-14(16)17/h4,6-7,10,13-14H,5,8-9H2,1-3H3/t13-,21-/m1/s1.
What are the key properties of (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine?
(2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine has a molecular weight of 317.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(R)-tert-butylsulfinyl]-2-[3-(difluoromethoxy)phenyl]pyrrolidine is sourced from PubChem (CID 178095116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).