[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

C22H31FN4O4 — CID 134819752

IUPAC[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(OC3CCN(C(C)=O)CC3)CC2)c1F
InChIInChI=1S/C22H31FN4O4/c1-15(28)26-9-5-17(6-10-26)31-18-7-11-27(12-8-18)19-4-2-3-16(22(19)23)14-30-21(29)13-20(24)25/h2-4,17-18H,5-14H2,1H3,(H3,24,25)
InChIKeyDUNLNGHECPGXBQ-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.19
Rot. Bonds7

About [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819752) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819752
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(OC3CCN(C(C)=O)CC3)CC2)c1F
InChIInChI=1S/C22H31FN4O4/c1-15(28)26-9-5-17(6-10-26)31-18-7-11-27(12-8-18)19-4-2-3-16(22(19)23)14-30-21(29)13-20(24)25/h2-4,17-18H,5-14H2,1H3,(H3,24,25)
InChIKeyDUNLNGHECPGXBQ-UHFFFAOYSA-N
XLogP2.19
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 134819752) is [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCC(OC3CCN(C(C)=O)CC3)CC2)c1F.
What is the InChIKey of [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is DUNLNGHECPGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-15(28)26-9-5-17(6-10-26)31-18-7-11-27(12-8-18)19-4-2-3-16(22(19)23)14-30-21(29)13-20(24)25/h2-4,17-18H,5-14H2,1H3,(H3,24,25).
What are the key properties of [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
[3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 434.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-acetylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).