[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

C20H23FN4O2 — CID 134819741

IUPAC[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(c3ccncc3)CC2)c1F
InChIInChI=1S/C20H23FN4O2/c21-20-16(13-27-19(26)12-18(22)23)2-1-3-17(20)25-10-6-15(7-11-25)14-4-8-24-9-5-14/h1-5,8-9,15H,6-7,10-13H2,(H3,22,23)
InChIKeyFIDXMQLEEDAYCX-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.97
Rot. Bonds6

About [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819741) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819741
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(c3ccncc3)CC2)c1F
InChIInChI=1S/C20H23FN4O2/c21-20-16(13-27-19(26)12-18(22)23)2-1-3-17(20)25-10-6-15(7-11-25)14-4-8-24-9-5-14/h1-5,8-9,15H,6-7,10-13H2,(H3,22,23)
InChIKeyFIDXMQLEEDAYCX-UHFFFAOYSA-N
XLogP2.97
TPSA92.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (CID 134819741) is [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(c3ccncc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is FIDXMQLEEDAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c21-20-16(13-27-19(26)12-18(22)23)2-1-3-17(20)25-10-6-15(7-11-25)14-4-8-24-9-5-14/h1-5,8-9,15H,6-7,10-13H2,(H3,22,23).
What are the key properties of [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 370.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).