(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine

C11H21F2NO — CID 177126079

IUPAC(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
SMILESCC(C)OC[C@@H]1[C@@H](C(C)(F)F)CCN1C
InChIInChI=1S/C11H21F2NO/c1-8(2)15-7-10-9(11(3,12)13)5-6-14(10)4/h8-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyOREVOZAVZNQXOD-VHSXEESVSA-N
MW221.29 g/mol
LogP2.39
Rot. Bonds4

About (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine

(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine (PubChem CID 177126079) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
PubChem CID177126079
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Name(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
SMILESCC(C)OC[C@@H]1[C@@H](C(C)(F)F)CCN1C
InChIInChI=1S/C11H21F2NO/c1-8(2)15-7-10-9(11(3,12)13)5-6-14(10)4/h8-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyOREVOZAVZNQXOD-VHSXEESVSA-N
XLogP2.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-(methoxymethyl)-1-methyl-3-propan-2-yloxypyrrolidine
CID 168880889
2-(methoxymethyl)-1-methyl-3-propan-2-yloxypyrrolidine
CID 168881366
(2S)-1-(2-fluoroethyl)-2-(propan-2-yloxymethyl)azetidine
CID 177126142
8-tert-butyl-2-fluoro-3-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176800719
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
2-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 20607201
N-methyl-3-(propan-2-yloxymethyl)pyrrolidin-1-amine
CID 166902881
2-(aminooxymethyl)-1-methylpyrrolidin-3-ol
CID 168881296
N,1-dimethyl-2-(2-methylpropyl)pyrrolidin-3-amine
CID 83846196
(2R)-1-ethyl-2-(propan-2-yloxymethyl)azetidine
CID 154980113
(3-fluoro-1-methylpyrrolidin-2-yl)methanol
CID 163598879
2-(propan-2-yloxymethyl)oxirane
CID 159998967

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine?
The IUPAC name of (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine (CID 177126079) is (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine is CC(C)OC[C@@H]1[C@@H](C(C)(F)F)CCN1C.
What is the InChIKey of (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine?
The InChIKey is OREVOZAVZNQXOD-VHSXEESVSA-N. The full InChI is InChI=1S/C11H21F2NO/c1-8(2)15-7-10-9(11(3,12)13)5-6-14(10)4/h8-10H,5-7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine?
(2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine has a molecular weight of 221.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,1-difluoroethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine is sourced from PubChem (CID 177126079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).