butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate

C12H17FN2O2 — CID 162772370

IUPACbutyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate
SMILESCCCCOC(=O)CCc1c(F)ccnc1N
InChIInChI=1S/C12H17FN2O2/c1-2-3-8-17-11(16)5-4-9-10(13)6-7-15-12(9)14/h6-7H,2-5,8H2,1H3,(H2,14,15)
InChIKeyKUJGHNGQIVRYHI-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.08
Rot. Bonds6

About butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate

butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate (PubChem CID 162772370) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate
PubChem CID162772370
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Namebutyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate
SMILESCCCCOC(=O)CCc1c(F)ccnc1N
InChIInChI=1S/C12H17FN2O2/c1-2-3-8-17-11(16)5-4-9-10(13)6-7-15-12(9)14/h6-7H,2-5,8H2,1H3,(H2,14,15)
InChIKeyKUJGHNGQIVRYHI-UHFFFAOYSA-N
XLogP2.08
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate?
The IUPAC name of butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate (CID 162772370) is butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate is CCCCOC(=O)CCc1c(F)ccnc1N.
What is the InChIKey of butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate?
The InChIKey is KUJGHNGQIVRYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-3-8-17-11(16)5-4-9-10(13)6-7-15-12(9)14/h6-7H,2-5,8H2,1H3,(H2,14,15).
What are the key properties of butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate?
butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate has a molecular weight of 240.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-amino-4-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 162772370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).