(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine

C7H13F2NO — CID 118553669

IUPAC(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C7H13F2NO/c1-11-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyVTHBSTSXOJPEJQ-LURJTMIESA-N
MW165.18 g/mol
LogP0.97
Rot. Bonds3

About (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine

(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine (PubChem CID 118553669) has the molecular formula C7H13F2NO and a molecular weight of 165.18 g/mol. Its IUPAC name is (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine
PubChem CID118553669
Molecular FormulaC7H13F2NO
Molecular Weight165.18 g/mol
Exact Mass165.10
IUPAC Name(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C7H13F2NO/c1-11-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyVTHBSTSXOJPEJQ-LURJTMIESA-N
XLogP0.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine
CID 18722933
1-Methyl-3-(3,3,3-trifluoropropoxy)pyrrolidine
CID 18722936
1-Methyl-3-(4,4,4-trifluorobutoxy)pyrrolidine
CID 18722941
3,3-Difluoro-1-(3-methoxypropyl)pyrrolidine
CID 21035011
3,3-Difluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 57585794
3-Fluoro-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 58140054
3,3-Difluoro-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 58140093
(3S)-3-fluoro-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 58215858
(3S)-3-fluoro-1-(2-methoxyethyl)pyrrolidine
CID 58222004
(3R)-3-fluoro-1-(2-methoxyethyl)pyrrolidine
CID 58222091
3,3-Difluoro-1-(2-methoxyethyl)pyrrolidine
CID 58222106
3-Fluoro-1-(2-methoxyethyl)pyrrolidine
CID 76707246

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine (CID 118553669) is (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine is CO[C@H]1CCN(CC(F)F)C1.
What is the InChIKey of (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine?
The InChIKey is VTHBSTSXOJPEJQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F2NO/c1-11-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine?
(3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine has a molecular weight of 165.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine is sourced from PubChem (CID 118553669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).