3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate

C15H22N2O4 — CID 142208555

IUPAC3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate
SMILESCC(=O)OCCCOC(=O)CCCCc1ccc(N)nc1
InChIInChI=1S/C15H22N2O4/c1-12(18)20-9-4-10-21-15(19)6-3-2-5-13-7-8-14(16)17-11-13/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17)
InChIKeyITYJFIABFLUECH-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.87
Rot. Bonds9

About 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate

3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate (PubChem CID 142208555) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate.

Molecular Properties

Compound Name3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate
PubChem CID142208555
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate
SMILESCC(=O)OCCCOC(=O)CCCCc1ccc(N)nc1
InChIInChI=1S/C15H22N2O4/c1-12(18)20-9-4-10-21-15(19)6-3-2-5-13-7-8-14(16)17-11-13/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17)
InChIKeyITYJFIABFLUECH-UHFFFAOYSA-N
XLogP1.87
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
4-(4-iodophenyl)butyl acetate
CID 67358099
2-acetyloxyethyl hexanoate
CID 21336001
butyl 4-(4-aminophenyl)butanoate
CID 89374601
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
bis(3-phenylpropyl) hexanedioate
CID 59854363
6-(4-chlorophenyl)hexyl acetate
CID 139787467
bis(3-phenylpropyl) decanedioate
CID 91710064
5-phenylpentyl octanoate
CID 102283660
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
[4-(formyloxymethyl)phenyl]methyl 4-acetyloxybutanoate
CID 140743476
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate?
The IUPAC name of 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate (CID 142208555) is 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate.
What is the SMILES notation for 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate?
The canonical SMILES for 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate is CC(=O)OCCCOC(=O)CCCCc1ccc(N)nc1.
What is the InChIKey of 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate?
The InChIKey is ITYJFIABFLUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12(18)20-9-4-10-21-15(19)6-3-2-5-13-7-8-14(16)17-11-13/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17).
What are the key properties of 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate?
3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate has a molecular weight of 294.35 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate is sourced from PubChem (CID 142208555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).