ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate

C16H24N2O2 — CID 104968336

IUPACethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2[C@H](C)CCC[C@@H]2C)ccc1N
InChIInChI=1S/C16H24N2O2/c1-4-20-16(19)14-10-13(8-9-15(14)17)18-11(2)6-5-7-12(18)3/h8-12H,4-7,17H2,1-3H3/t11-,12+
InChIKeyDOEJCHXKYOSOIH-TXEJJXNPSA-N
MW276.38 g/mol
LogP3.21
Rot. Bonds3

About ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate

ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate (PubChem CID 104968336) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
PubChem CID104968336
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2[C@H](C)CCC[C@@H]2C)ccc1N
InChIInChI=1S/C16H24N2O2/c1-4-20-16(19)14-10-13(8-9-15(14)17)18-11(2)6-5-7-12(18)3/h8-12H,4-7,17H2,1-3H3/t11-,12+
InChIKeyDOEJCHXKYOSOIH-TXEJJXNPSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.21
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 ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate?
The IUPAC name of ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate (CID 104968336) is ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate?
The canonical SMILES for ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate is CCOC(=O)c1cc(N2[C@H](C)CCC[C@@H]2C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate?
The InChIKey is DOEJCHXKYOSOIH-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-20-16(19)14-10-13(8-9-15(14)17)18-11(2)6-5-7-12(18)3/h8-12H,4-7,17H2,1-3H3/t11-,12+.
What are the key properties of ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate?
ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate is sourced from PubChem (CID 104968336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).