methyl 3-amino-4-piperidin-1-ylbenzoate

C13H18N2O2 — CID 1250441

IUPACmethyl 3-amino-4-piperidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCCC2)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKeyNQQHRVRQXJDWRF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.05
Rot. Bonds2

About methyl 3-amino-4-piperidin-1-ylbenzoate

methyl 3-amino-4-piperidin-1-ylbenzoate (PubChem CID 1250441) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 3-amino-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-piperidin-1-ylbenzoate
PubChem CID1250441
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 3-amino-4-piperidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCCC2)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKeyNQQHRVRQXJDWRF-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-piperidin-1-ylbenzoate?
The IUPAC name of methyl 3-amino-4-piperidin-1-ylbenzoate (CID 1250441) is methyl 3-amino-4-piperidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-amino-4-piperidin-1-ylbenzoate?
The canonical SMILES for methyl 3-amino-4-piperidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-piperidin-1-ylbenzoate?
The InChIKey is NQQHRVRQXJDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3.
What are the key properties of methyl 3-amino-4-piperidin-1-ylbenzoate?
methyl 3-amino-4-piperidin-1-ylbenzoate has a molecular weight of 234.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 1250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).