methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate

C17H19N3O3 — CID 168938684

IUPACmethyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN
InChIInChI=1S/C17H19N3O3/c1-23-16(22)14-5-4-13(7-12(14)3-2-6-18)15(21)20-10-17(11-20)8-19-9-17/h4-5,7,19H,6,8-11,18H2,1H3
InChIKeyIONMYPNHOHEPIS-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.17
Rot. Bonds2

About methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate

methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate (PubChem CID 168938684) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
PubChem CID168938684
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN
InChIInChI=1S/C17H19N3O3/c1-23-16(22)14-5-4-13(7-12(14)3-2-6-18)15(21)20-10-17(11-20)8-19-9-17/h4-5,7,19H,6,8-11,18H2,1H3
InChIKeyIONMYPNHOHEPIS-UHFFFAOYSA-N
XLogP-0.17
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate?
The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate (CID 168938684) is methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate.
What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate?
The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN.
What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate?
The InChIKey is IONMYPNHOHEPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-16(22)14-5-4-13(7-12(14)3-2-6-18)15(21)20-10-17(11-20)8-19-9-17/h4-5,7,19H,6,8-11,18H2,1H3.
What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate?
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate has a molecular weight of 313.36 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate is sourced from PubChem (CID 168938684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).