tert-butyl 5-iminopentanoate

C9H17NO2 — CID 123235339

IUPACtert-butyl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)6-4-5-7-10/h7,10H,4-6H2,1-3H3/b10-7+
InChIKeyAVIBHKSPYODGEQ-JXMROGBWSA-N
MW171.24 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl 5-iminopentanoate

tert-butyl 5-iminopentanoate (PubChem CID 123235339) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl 5-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 5-iminopentanoate
PubChem CID123235339
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl 5-iminopentanoate
SMILES[H]/N=C/CCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)12-8(11)6-4-5-7-10/h7,10H,4-6H2,1-3H3/b10-7+
InChIKeyAVIBHKSPYODGEQ-JXMROGBWSA-N
XLogP2.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iminopentanoate?
The IUPAC name of tert-butyl 5-iminopentanoate (CID 123235339) is tert-butyl 5-iminopentanoate.
What is the SMILES notation for tert-butyl 5-iminopentanoate?
The canonical SMILES for tert-butyl 5-iminopentanoate is [H]/N=C/CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-iminopentanoate?
The InChIKey is AVIBHKSPYODGEQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)6-4-5-7-10/h7,10H,4-6H2,1-3H3/b10-7+.
What are the key properties of tert-butyl 5-iminopentanoate?
tert-butyl 5-iminopentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iminopentanoate is sourced from PubChem (CID 123235339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).