methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate

C14H20N2O2 — CID 1478179

IUPACmethyl 3-amino-2-(piperidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCCCC1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)11-6-5-7-13(15)12(11)10-16-8-3-2-4-9-16/h5-7H,2-4,8-10,15H2,1H3
InChIKeyFSZZRRLGWBCGBV-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate

methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate (PubChem CID 1478179) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(piperidin-1-ylmethyl)benzoate
PubChem CID1478179
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 3-amino-2-(piperidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCCCC1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)11-6-5-7-13(15)12(11)10-16-8-3-2-4-9-16/h5-7H,2-4,8-10,15H2,1H3
InChIKeyFSZZRRLGWBCGBV-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.04
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-2-(piperidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate (CID 1478179) is methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate is COC(=O)c1cccc(N)c1CN1CCCCC1.
What is the InChIKey of methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate?
The InChIKey is FSZZRRLGWBCGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-14(17)11-6-5-7-13(15)12(11)10-16-8-3-2-4-9-16/h5-7H,2-4,8-10,15H2,1H3.
What are the key properties of methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate?
methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(piperidin-1-ylmethyl)benzoate is sourced from PubChem (CID 1478179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).