ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate

C14H20N2O2S — CID 107297989

IUPACethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCSC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)11-4-3-5-12(15)13(11)16-8-10-6-7-19-9-10/h3-5,10,16H,2,6-9,15H2,1H3
InChIKeyUZQRHDKWMWKMTF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds5

About ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate

ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate (PubChem CID 107297989) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
PubChem CID107297989
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCSC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)11-4-3-5-12(15)13(11)16-8-10-6-7-19-9-10/h3-5,10,16H,2,6-9,15H2,1H3
InChIKeyUZQRHDKWMWKMTF-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
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CID 114109400
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
CID 104695484
2-ethyl-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131832
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate (CID 107297989) is ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate is CCOC(=O)c1cccc(N)c1NCC1CCSC1.
What is the InChIKey of ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate?
The InChIKey is UZQRHDKWMWKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-18-14(17)11-4-3-5-12(15)13(11)16-8-10-6-7-19-9-10/h3-5,10,16H,2,6-9,15H2,1H3.
What are the key properties of ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate?
ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate is sourced from PubChem (CID 107297989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).