(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine

C12H24FNO — CID 159687075

IUPAC(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
SMILESC[C@H]1CN(CCCOC(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FNO/c1-10-8-14(9-11(10)13)6-5-7-15-12(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyNRUHYEJJGKUTGI-WDEREUQCSA-N
MW217.33 g/mol
LogP2.48
Rot. Bonds4

About (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine

(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine (PubChem CID 159687075) has the molecular formula C12H24FNO and a molecular weight of 217.33 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
PubChem CID159687075
Molecular FormulaC12H24FNO
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
SMILESC[C@H]1CN(CCCOC(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FNO/c1-10-8-14(9-11(10)13)6-5-7-15-12(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyNRUHYEJJGKUTGI-WDEREUQCSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 20742857
(3S)-3-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 58968845
3-Fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 72477190
3-Fluoro-1-(3-methoxypropyl)pyrrolidine
CID 89037355
3-(Ethoxymethyl)-3-fluoro-1-methylpyrrolidine
CID 90165373
3-Fluoro-1-methyl-3-(propan-2-yloxymethyl)pyrrolidine
CID 122547217
(3R)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262104
(3S)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262105
(3S)-3-fluoro-1-(3-methoxypropyl)pyrrolidine
CID 130270256
(3R)-3-fluoro-1-(3-methoxypropyl)pyrrolidine
CID 130270427
(3S)-3-fluoro-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
CID 132226796
3-Fluoro-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
CID 132227093

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine?
The IUPAC name of (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine (CID 159687075) is (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine.
What is the SMILES notation for (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine?
The canonical SMILES for (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine is C[C@H]1CN(CCCOC(C)(C)C)C[C@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine?
The InChIKey is NRUHYEJJGKUTGI-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24FNO/c1-10-8-14(9-11(10)13)6-5-7-15-12(2,3)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine?
(3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine has a molecular weight of 217.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-4-methyl-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine is sourced from PubChem (CID 159687075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).