ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate

C13H25NO3Se — CID 66563223

IUPACethyl 7-amino-2-(propanoylselanylmethyl)heptanoate
SMILESCCOC(=O)C(CCCCCN)C[Se]C(=O)CC
InChIInChI=1S/C13H25NO3Se/c1-3-12(15)18-10-11(13(16)17-4-2)8-6-5-7-9-14/h11H,3-10,14H2,1-2H3
InChIKeyBOAPBPBQRLRKGC-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.74
Rot. Bonds11

About ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate

ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate (PubChem CID 66563223) has the molecular formula C13H25NO3Se and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-amino-2-(propanoylselanylmethyl)heptanoate
PubChem CID66563223
Molecular FormulaC13H25NO3Se
Molecular Weight322.31 g/mol
Exact Mass323.10
IUPAC Nameethyl 7-amino-2-(propanoylselanylmethyl)heptanoate
SMILESCCOC(=O)C(CCCCCN)C[Se]C(=O)CC
InChIInChI=1S/C13H25NO3Se/c1-3-12(15)18-10-11(13(16)17-4-2)8-6-5-7-9-14/h11H,3-10,14H2,1-2H3
InChIKeyBOAPBPBQRLRKGC-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rac-ethyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
CID 13145623
7-Amino-2-(propanoylselanylmethyl)heptanoic acid
CID 66563225
Heptanoic acid, 7-amino-, ethyl ester
CID 12777410
[(6R)-6-carboxy-7-lambda6-selanylheptyl]azanium
CID 78225450
Heptanoic acid, 7-amino-, ethyl ester, hydrochloride (1:1)
CID 12777411
Ethyl 7-amino-2-(sulfanylmethyl)heptanoate
CID 71451543
Ethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 11535692
Ethyl 8-aminooctanoate
CID 12878165
(2r)-7-Amino-2-(Selanylmethyl)heptanoic Acid
CID 102342195
CID 137349169
CID 137349169
Ethyl 9-aminononanoate
CID 13991418
Ethyl 12-aminododecanoate
CID 18364327

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate?
The IUPAC name of ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate (CID 66563223) is ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate.
What is the SMILES notation for ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate?
The canonical SMILES for ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate is CCOC(=O)C(CCCCCN)C[Se]C(=O)CC.
What is the InChIKey of ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate?
The InChIKey is BOAPBPBQRLRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3Se/c1-3-12(15)18-10-11(13(16)17-4-2)8-6-5-7-9-14/h11H,3-10,14H2,1-2H3.
What are the key properties of ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate?
ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate has a molecular weight of 322.31 g/mol, XLogP of 1.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate is sourced from PubChem (CID 66563223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).