ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate

C10H10Cl3FN2O2 — CID 171241328

IUPACethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C10H10Cl3FN2O2/c1-2-18-10(17)7(14)8(15)5-4(11)3-16-9(13)6(5)12/h3,7-8H,2,15H2,1H3/t7?,8-/m1/s1
InChIKeyHKTRPTNSMREHQD-BRFYHDHCSA-N
MW315.56 g/mol
LogP2.94
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate (PubChem CID 171241328) has the molecular formula C10H10Cl3FN2O2 and a molecular weight of 315.56 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
PubChem CID171241328
Molecular FormulaC10H10Cl3FN2O2
Molecular Weight315.56 g/mol
Exact Mass313.98
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C10H10Cl3FN2O2/c1-2-18-10(17)7(14)8(15)5-4(11)3-16-9(13)6(5)12/h3,7-8H,2,15H2,1H3/t7?,8-/m1/s1
InChIKeyHKTRPTNSMREHQD-BRFYHDHCSA-N
XLogP2.94
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate (CID 171241328) is ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate is CCOC(=O)C(F)[C@H](N)c1c(Cl)cnc(Cl)c1Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate?
The InChIKey is HKTRPTNSMREHQD-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H10Cl3FN2O2/c1-2-18-10(17)7(14)8(15)5-4(11)3-16-9(13)6(5)12/h3,7-8H,2,15H2,1H3/t7?,8-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate has a molecular weight of 315.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate is sourced from PubChem (CID 171241328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).