(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine

C12H23F2NO — CID 177009264

IUPAC(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1C(CC(F)F)CCN1C
InChIInChI=1S/C12H23F2NO/c1-8(2)16-9(3)12-10(7-11(13)14)5-6-15(12)4/h8-12H,5-7H2,1-4H3/t9-,10?,12+/m0/s1
InChIKeyCYPXTRIKFXHIQR-VXFCFVAISA-N
MW235.32 g/mol
LogP2.78
Rot. Bonds5

About (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine

(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine (PubChem CID 177009264) has the molecular formula C12H23F2NO and a molecular weight of 235.32 g/mol. Its IUPAC name is (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
PubChem CID177009264
Molecular FormulaC12H23F2NO
Molecular Weight235.32 g/mol
Exact Mass235.17
IUPAC Name(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1C(CC(F)F)CCN1C
InChIInChI=1S/C12H23F2NO/c1-8(2)16-9(3)12-10(7-11(13)14)5-6-15(12)4/h8-12H,5-7H2,1-4H3/t9-,10?,12+/m0/s1
InChIKeyCYPXTRIKFXHIQR-VXFCFVAISA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The IUPAC name of (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine (CID 177009264) is (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine.
What is the SMILES notation for (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The canonical SMILES for (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine is CC(C)O[C@@H](C)[C@@H]1C(CC(F)F)CCN1C.
What is the InChIKey of (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The InChIKey is CYPXTRIKFXHIQR-VXFCFVAISA-N. The full InChI is InChI=1S/C12H23F2NO/c1-8(2)16-9(3)12-10(7-11(13)14)5-6-15(12)4/h8-12H,5-7H2,1-4H3/t9-,10?,12+/m0/s1.
What are the key properties of (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
(2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine has a molecular weight of 235.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,2-difluoroethyl)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine is sourced from PubChem (CID 177009264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).