tert-butyl 7-amino-7-oxoheptanoate

C11H21NO3 — CID 88902812

IUPACtert-butyl 7-amino-7-oxoheptanoate
SMILESCC(C)(C)OC(=O)CCCCCC(N)=O
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H2,12,13)
InChIKeyKOZONSQGCOAPMA-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.76
Rot. Bonds6

About tert-butyl 7-amino-7-oxoheptanoate

tert-butyl 7-amino-7-oxoheptanoate (PubChem CID 88902812) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl 7-amino-7-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 7-amino-7-oxoheptanoate
PubChem CID88902812
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl 7-amino-7-oxoheptanoate
SMILESCC(C)(C)OC(=O)CCCCCC(N)=O
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H2,12,13)
InChIKeyKOZONSQGCOAPMA-UHFFFAOYSA-N
XLogP1.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.76
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

7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
ditert-butyl pentanedioate
CID 3016405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-7-oxoheptanoate?
The IUPAC name of tert-butyl 7-amino-7-oxoheptanoate (CID 88902812) is tert-butyl 7-amino-7-oxoheptanoate.
What is the SMILES notation for tert-butyl 7-amino-7-oxoheptanoate?
The canonical SMILES for tert-butyl 7-amino-7-oxoheptanoate is CC(C)(C)OC(=O)CCCCCC(N)=O.
What is the InChIKey of tert-butyl 7-amino-7-oxoheptanoate?
The InChIKey is KOZONSQGCOAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 7-amino-7-oxoheptanoate?
tert-butyl 7-amino-7-oxoheptanoate has a molecular weight of 215.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-7-oxoheptanoate is sourced from PubChem (CID 88902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).