dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate

C21H28FNO7 — CID 155937200

IUPACdimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)23-8-6-13(7-9-23)12-29-17-11-16(22)14(18(24)27-4)10-15(17)19(25)28-5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyHBYQOMXHVAIAKC-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.42
Rot. Bonds5

About dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate

dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate (PubChem CID 155937200) has the molecular formula C21H28FNO7 and a molecular weight of 425.45 g/mol. Its IUPAC name is dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
PubChem CID155937200
Molecular FormulaC21H28FNO7
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Namedimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)23-8-6-13(7-9-23)12-29-17-11-16(22)14(18(24)27-4)10-15(17)19(25)28-5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyHBYQOMXHVAIAKC-UHFFFAOYSA-N
XLogP3.42
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate 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 dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate (CID 155937200) is dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?
The InChIKey is HBYQOMXHVAIAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)23-8-6-13(7-9-23)12-29-17-11-16(22)14(18(24)27-4)10-15(17)19(25)28-5/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?
dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate has a molecular weight of 425.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 155937200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).