(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide

C11H18F2N2O2 — CID 141383088

IUPAC(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCC(F)=C(C)C)NC[C@@H]1F
InChIInChI=1S/C11H18F2N2O2/c1-6(2)7(12)4-15-11(16)9-10(17-3)8(13)5-14-9/h8-10,14H,4-5H2,1-3H3,(H,15,16)/t8-,9-,10+/m0/s1
InChIKeyWIVOUSBOHAIPDZ-LPEHRKFASA-N
MW248.27 g/mol
LogP0.69
Rot. Bonds4

About (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide (PubChem CID 141383088) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide
PubChem CID141383088
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCC(F)=C(C)C)NC[C@@H]1F
InChIInChI=1S/C11H18F2N2O2/c1-6(2)7(12)4-15-11(16)9-10(17-3)8(13)5-14-9/h8-10,14H,4-5H2,1-3H3,(H,15,16)/t8-,9-,10+/m0/s1
InChIKeyWIVOUSBOHAIPDZ-LPEHRKFASA-N
XLogP0.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide (CID 141383088) is (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)NCC(F)=C(C)C)NC[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is WIVOUSBOHAIPDZ-LPEHRKFASA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-6(2)7(12)4-15-11(16)9-10(17-3)8(13)5-14-9/h8-10,14H,4-5H2,1-3H3,(H,15,16)/t8-,9-,10+/m0/s1.
What are the key properties of (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 248.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 141383088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).