methyl 8-amino-7-phenyloctanoate

C15H23NO2 — CID 10060632

IUPACmethyl 8-amino-7-phenyloctanoate
SMILESCOC(=O)CCCCCC(CN)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-18-15(17)11-7-3-6-10-14(12-16)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,16H2,1H3
InChIKeyHQDNNLPCSKFRIE-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.85
Rot. Bonds8

About methyl 8-amino-7-phenyloctanoate

methyl 8-amino-7-phenyloctanoate (PubChem CID 10060632) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 8-amino-7-phenyloctanoate.

Molecular Properties

Compound Namemethyl 8-amino-7-phenyloctanoate
PubChem CID10060632
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 8-amino-7-phenyloctanoate
SMILESCOC(=O)CCCCCC(CN)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-18-15(17)11-7-3-6-10-14(12-16)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,16H2,1H3
InChIKeyHQDNNLPCSKFRIE-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-phenylundecanoate
CID 608715
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
2-phenylundecan-1-amine
CID 57256894
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-7-phenyloctanoate?
The IUPAC name of methyl 8-amino-7-phenyloctanoate (CID 10060632) is methyl 8-amino-7-phenyloctanoate.
What is the SMILES notation for methyl 8-amino-7-phenyloctanoate?
The canonical SMILES for methyl 8-amino-7-phenyloctanoate is COC(=O)CCCCCC(CN)c1ccccc1.
What is the InChIKey of methyl 8-amino-7-phenyloctanoate?
The InChIKey is HQDNNLPCSKFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-18-15(17)11-7-3-6-10-14(12-16)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12,16H2,1H3.
What are the key properties of methyl 8-amino-7-phenyloctanoate?
methyl 8-amino-7-phenyloctanoate has a molecular weight of 249.35 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-7-phenyloctanoate is sourced from PubChem (CID 10060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).