4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine

C18H38FN3O — CID 168910239

IUPAC4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCNC[C@@H]1C.CC(C)O[C@@H](C)C1CC(F)CN1C
InChIInChI=1S/C10H20FNO.C8H18N2/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-7(2)10-5-4-9-6-8(10)3/h7-10H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3/t8-,9?,10?;8-/m00/s1
InChIKeyONOGXWSNFRNKJR-GXUWMKCKSA-N
MW331.52 g/mol
LogP2.53
Rot. Bonds4

About 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine

4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine (PubChem CID 168910239) has the molecular formula C18H38FN3O and a molecular weight of 331.52 g/mol. Its IUPAC name is 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine
PubChem CID168910239
Molecular FormulaC18H38FN3O
Molecular Weight331.52 g/mol
Exact Mass331.30
IUPAC Name4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCNC[C@@H]1C.CC(C)O[C@@H](C)C1CC(F)CN1C
InChIInChI=1S/C10H20FNO.C8H18N2/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-7(2)10-5-4-9-6-8(10)3/h7-10H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3/t8-,9?,10?;8-/m00/s1
InChIKeyONOGXWSNFRNKJR-GXUWMKCKSA-N
XLogP2.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine?
The IUPAC name of 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine (CID 168910239) is 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine.
What is the SMILES notation for 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine?
The canonical SMILES for 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine is CC(C)N1CCNC[C@@H]1C.CC(C)O[C@@H](C)C1CC(F)CN1C.
What is the InChIKey of 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine?
The InChIKey is ONOGXWSNFRNKJR-GXUWMKCKSA-N. The full InChI is InChI=1S/C10H20FNO.C8H18N2/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-7(2)10-5-4-9-6-8(10)3/h7-10H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3/t8-,9?,10?;8-/m00/s1.
What are the key properties of 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine?
4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine has a molecular weight of 331.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;(2S)-2-methyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 168910239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).