ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate

C9H16FNO2 — CID 144826822

IUPACethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)C(F)CN1C
InChIInChI=1S/C9H16FNO2/c1-4-13-9(12)8-6(2)7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t6?,7?,8-/m0/s1
InChIKeyHHNJWNWFYIQLAE-RRQHEKLDSA-N
MW189.23 g/mol
LogP0.84
Rot. Bonds2

About ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate

ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate (PubChem CID 144826822) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate
PubChem CID144826822
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nameethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)C(F)CN1C
InChIInChI=1S/C9H16FNO2/c1-4-13-9(12)8-6(2)7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t6?,7?,8-/m0/s1
InChIKeyHHNJWNWFYIQLAE-RRQHEKLDSA-N
XLogP0.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate (CID 144826822) is ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C(C)C(F)CN1C.
What is the InChIKey of ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate?
The InChIKey is HHNJWNWFYIQLAE-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-4-13-9(12)8-6(2)7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t6?,7?,8-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate?
ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-1,3-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 144826822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).