methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate

C14H16N2O4 — CID 172548927

IUPACmethyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN)cc1C#CCN
InChIInChI=1S/C14H16N2O4/c1-19-14(18)12-5-4-11(20-13(17)6-8-16)9-10(12)3-2-7-15/h4-5,9H,6-8,15-16H2,1H3
InChIKeyNSRJSCGWYQQDSX-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.04
Rot. Bonds4

About methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate

methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate (PubChem CID 172548927) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
PubChem CID172548927
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN)cc1C#CCN
InChIInChI=1S/C14H16N2O4/c1-19-14(18)12-5-4-11(20-13(17)6-8-16)9-10(12)3-2-7-15/h4-5,9H,6-8,15-16H2,1H3
InChIKeyNSRJSCGWYQQDSX-UHFFFAOYSA-N
XLogP0.04
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
CID 68534814
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
CID 168938767
methyl 4-[5-(4-aminobutylcarbamoyl)furan-2-yl]-2-(3-aminoprop-1-ynyl)benzoate
CID 172548881
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
naphthalen-2-yl 3-aminopropanoate
CID 82113672
(3-methylphenyl) 3-aminopropanoate
CID 82111471
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
CID 168938684
methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938743
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate?
The IUPAC name of methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate (CID 172548927) is methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate?
The canonical SMILES for methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate is COC(=O)c1ccc(OC(=O)CCN)cc1C#CCN.
What is the InChIKey of methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate?
The InChIKey is NSRJSCGWYQQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-14(18)12-5-4-11(20-13(17)6-8-16)9-10(12)3-2-7-15/h4-5,9H,6-8,15-16H2,1H3.
What are the key properties of methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate?
methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate has a molecular weight of 276.29 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate is sourced from PubChem (CID 172548927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).