ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate

C9H13FN2O2 — CID 171240215

IUPACethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc[nH]1
InChIInChI=1S/C9H13FN2O2/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6/h3-5,7-8,12H,2,11H2,1H3/t7?,8-/m1/s1
InChIKeyAIZHMJLUDXYRKK-BRFYHDHCSA-N
MW200.21 g/mol
LogP0.92
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 171240215) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
PubChem CID171240215
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc[nH]1
InChIInChI=1S/C9H13FN2O2/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6/h3-5,7-8,12H,2,11H2,1H3/t7?,8-/m1/s1
InChIKeyAIZHMJLUDXYRKK-BRFYHDHCSA-N
XLogP0.92
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate (CID 171240215) is ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate is CCOC(=O)C(F)[C@H](N)c1ccc[nH]1.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is AIZHMJLUDXYRKK-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6/h3-5,7-8,12H,2,11H2,1H3/t7?,8-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 200.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 171240215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).