ethoxycarbonyl 2-(propan-2-ylamino)acetate

C8H15NO4 — CID 174827011

IUPACethoxycarbonyl 2-(propan-2-ylamino)acetate
SMILESCCOC(=O)OC(=O)CNC(C)C
InChIInChI=1S/C8H15NO4/c1-4-12-8(11)13-7(10)5-9-6(2)3/h6,9H,4-5H2,1-3H3
InChIKeyWLZNLJJYPPRHOJ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.68
Rot. Bonds4

About ethoxycarbonyl 2-(propan-2-ylamino)acetate

ethoxycarbonyl 2-(propan-2-ylamino)acetate (PubChem CID 174827011) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethoxycarbonyl 2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Nameethoxycarbonyl 2-(propan-2-ylamino)acetate
PubChem CID174827011
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethoxycarbonyl 2-(propan-2-ylamino)acetate
SMILESCCOC(=O)OC(=O)CNC(C)C
InChIInChI=1S/C8H15NO4/c1-4-12-8(11)13-7(10)5-9-6(2)3/h6,9H,4-5H2,1-3H3
InChIKeyWLZNLJJYPPRHOJ-UHFFFAOYSA-N
XLogP0.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-(propan-2-ylamino)acetate?
The IUPAC name of ethoxycarbonyl 2-(propan-2-ylamino)acetate (CID 174827011) is ethoxycarbonyl 2-(propan-2-ylamino)acetate.
What is the SMILES notation for ethoxycarbonyl 2-(propan-2-ylamino)acetate?
The canonical SMILES for ethoxycarbonyl 2-(propan-2-ylamino)acetate is CCOC(=O)OC(=O)CNC(C)C.
What is the InChIKey of ethoxycarbonyl 2-(propan-2-ylamino)acetate?
The InChIKey is WLZNLJJYPPRHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-12-8(11)13-7(10)5-9-6(2)3/h6,9H,4-5H2,1-3H3.
What are the key properties of ethoxycarbonyl 2-(propan-2-ylamino)acetate?
ethoxycarbonyl 2-(propan-2-ylamino)acetate has a molecular weight of 189.21 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-(propan-2-ylamino)acetate is sourced from PubChem (CID 174827011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).