ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate

C9H16N2O4 — CID 54228832

IUPACethyl 3-imino-4-(methylcarbamoyloxy)pentanoate
SMILES[H]/N=C(\CC(=O)OCC)C(C)OC(=O)NC
InChIInChI=1S/C9H16N2O4/c1-4-14-8(12)5-7(10)6(2)15-9(13)11-3/h6,10H,4-5H2,1-3H3,(H,11,13)/b10-7+
InChIKeyQHTQAUFJYHMXQA-JXMROGBWSA-N
MW216.24 g/mol
LogP0.70
Rot. Bonds5

About ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate

ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate (PubChem CID 54228832) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate.

Molecular Properties

Compound Nameethyl 3-imino-4-(methylcarbamoyloxy)pentanoate
PubChem CID54228832
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl 3-imino-4-(methylcarbamoyloxy)pentanoate
SMILES[H]/N=C(\CC(=O)OCC)C(C)OC(=O)NC
InChIInChI=1S/C9H16N2O4/c1-4-14-8(12)5-7(10)6(2)15-9(13)11-3/h6,10H,4-5H2,1-3H3,(H,11,13)/b10-7+
InChIKeyQHTQAUFJYHMXQA-JXMROGBWSA-N
XLogP0.70
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate?
The IUPAC name of ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate (CID 54228832) is ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate.
What is the SMILES notation for ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate?
The canonical SMILES for ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate is [H]/N=C(\CC(=O)OCC)C(C)OC(=O)NC.
What is the InChIKey of ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate?
The InChIKey is QHTQAUFJYHMXQA-JXMROGBWSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-4-14-8(12)5-7(10)6(2)15-9(13)11-3/h6,10H,4-5H2,1-3H3,(H,11,13)/b10-7+.
What are the key properties of ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate?
ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate has a molecular weight of 216.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-4-(methylcarbamoyloxy)pentanoate is sourced from PubChem (CID 54228832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).