butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

C22H30FN3O5 — CID 166900506

IUPACbutyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCCCCOC(=O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H30FN3O5/c1-2-3-12-31-20(28)14-22(30)8-10-26(11-9-22)18-6-4-15(13-16(18)23)24-17-5-7-19(27)25-21(17)29/h4,6,13,17,24,30H,2-3,5,7-12,14H2,1H3,(H,25,27,29)
InChIKeyLRQUPSUWLLYZEW-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.11
Rot. Bonds8

About butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 166900506) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID166900506
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Namebutyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCCCCOC(=O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H30FN3O5/c1-2-3-12-31-20(28)14-22(30)8-10-26(11-9-22)18-6-4-15(13-16(18)23)24-17-5-7-19(27)25-21(17)29/h4,6,13,17,24,30H,2-3,5,7-12,14H2,1H3,(H,25,27,29)
InChIKeyLRQUPSUWLLYZEW-UHFFFAOYSA-N
XLogP2.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate 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 butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (CID 166900506) is butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is CCCCOC(=O)CC1(O)CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is LRQUPSUWLLYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-2-3-12-31-20(28)14-22(30)8-10-26(11-9-22)18-6-4-15(13-16(18)23)24-17-5-7-19(27)25-21(17)29/h4,6,13,17,24,30H,2-3,5,7-12,14H2,1H3,(H,25,27,29).
What are the key properties of butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 435.50 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 166900506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).