tert-butyl 3-iminopentanoate

C9H17NO2 — CID 91233299

IUPACtert-butyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-7(10)6-8(11)12-9(2,3)4/h10H,5-6H2,1-4H3/b10-7+
InChIKeyWMKIGWZIJAWZLY-JXMROGBWSA-N
MW171.24 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 3-iminopentanoate

tert-butyl 3-iminopentanoate (PubChem CID 91233299) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl 3-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 3-iminopentanoate
PubChem CID91233299
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-7(10)6-8(11)12-9(2,3)4/h10H,5-6H2,1-4H3/b10-7+
InChIKeyWMKIGWZIJAWZLY-JXMROGBWSA-N
XLogP2.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iminopentanoate?
The IUPAC name of tert-butyl 3-iminopentanoate (CID 91233299) is tert-butyl 3-iminopentanoate.
What is the SMILES notation for tert-butyl 3-iminopentanoate?
The canonical SMILES for tert-butyl 3-iminopentanoate is [H]/N=C(\CC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-iminopentanoate?
The InChIKey is WMKIGWZIJAWZLY-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-7(10)6-8(11)12-9(2,3)4/h10H,5-6H2,1-4H3/b10-7+.
What are the key properties of tert-butyl 3-iminopentanoate?
tert-butyl 3-iminopentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iminopentanoate is sourced from PubChem (CID 91233299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).