methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate

C15H17N3O3 — CID 172549052

IUPACmethyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCNC(=O)C2)ccc1C#CCN
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-9-12(5-4-11(13)3-2-6-16)18-8-7-17-14(19)10-18/h4-5,9H,6-8,10,16H2,1H3,(H,17,19)
InChIKeyVWWSFUVNNPZONO-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.28
Rot. Bonds2

About methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate

methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate (PubChem CID 172549052) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
PubChem CID172549052
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCNC(=O)C2)ccc1C#CCN
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-9-12(5-4-11(13)3-2-6-16)18-8-7-17-14(19)10-18/h4-5,9H,6-8,10,16H2,1H3,(H,17,19)
InChIKeyVWWSFUVNNPZONO-UHFFFAOYSA-N
XLogP-0.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445
2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
CID 172548766
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
CID 81278447
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
CID 168938684
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 114064599
2-amino-N-methyl-4-(3-oxopiperazin-1-yl)benzenesulfonamide
CID 80646358
methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
CID 168938767
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
methyl 2-(3-oxopiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 80572075

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate (CID 172549052) is methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate is COC(=O)c1cc(N2CCNC(=O)C2)ccc1C#CCN.
What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate?
The InChIKey is VWWSFUVNNPZONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-15(20)13-9-12(5-4-11(13)3-2-6-16)18-8-7-17-14(19)10-18/h4-5,9H,6-8,10,16H2,1H3,(H,17,19).
What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate?
methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate has a molecular weight of 287.32 g/mol, XLogP of -0.28, 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)-5-(3-oxopiperazin-1-yl)benzoate is sourced from PubChem (CID 172549052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).