methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate

C20H26N2O4 — CID 155961221

IUPACmethyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)C3CC4(COC4)C3)CC2)c1
InChIInChI=1S/C20H26N2O4/c1-25-19(24)14-3-2-4-17(9-14)21-16-5-7-22(8-6-16)18(23)15-10-20(11-15)12-26-13-20/h2-4,9,15-16,21H,5-8,10-13H2,1H3
InChIKeyPQNZGTPKXJMSES-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.30
Rot. Bonds4

About methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate

methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate (PubChem CID 155961221) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate
PubChem CID155961221
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)C3CC4(COC4)C3)CC2)c1
InChIInChI=1S/C20H26N2O4/c1-25-19(24)14-3-2-4-17(9-14)21-16-5-7-22(8-6-16)18(23)15-10-20(11-15)12-26-13-20/h2-4,9,15-16,21H,5-8,10-13H2,1H3
InChIKeyPQNZGTPKXJMSES-UHFFFAOYSA-N
XLogP2.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate 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 methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate (CID 155961221) is methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate is COC(=O)c1cccc(NC2CCN(C(=O)C3CC4(COC4)C3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate?
The InChIKey is PQNZGTPKXJMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-19(24)14-3-2-4-17(9-14)21-16-5-7-22(8-6-16)18(23)15-10-20(11-15)12-26-13-20/h2-4,9,15-16,21H,5-8,10-13H2,1H3.
What are the key properties of methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate?
methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-oxaspiro[3.3]heptane-6-carbonyl)piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 155961221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).