ethoxycarbonyl 2-acetamidopropanoate

C8H13NO5 — CID 54522375

IUPACethoxycarbonyl 2-acetamidopropanoate
SMILESCCOC(=O)OC(=O)C(C)NC(C)=O
InChIInChI=1S/C8H13NO5/c1-4-13-8(12)14-7(11)5(2)9-6(3)10/h5H,4H2,1-3H3,(H,9,10)
InChIKeyYQSKCEJSGSYDLT-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.21
Rot. Bonds3

About ethoxycarbonyl 2-acetamidopropanoate

ethoxycarbonyl 2-acetamidopropanoate (PubChem CID 54522375) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethoxycarbonyl 2-acetamidopropanoate.

Molecular Properties

Compound Nameethoxycarbonyl 2-acetamidopropanoate
PubChem CID54522375
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethoxycarbonyl 2-acetamidopropanoate
SMILESCCOC(=O)OC(=O)C(C)NC(C)=O
InChIInChI=1S/C8H13NO5/c1-4-13-8(12)14-7(11)5(2)9-6(3)10/h5H,4H2,1-3H3,(H,9,10)
InChIKeyYQSKCEJSGSYDLT-UHFFFAOYSA-N
XLogP0.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.21
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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Related Compounds

ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
methyl (2R)-2-acetamidopropanoate
CID 6951031
ethoxycarbonyl acetate
CID 169432619
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
CID 175796855
CID 175796855
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
ethyl 2-[2-acetamidopropanoyl(ethyl)amino]acetate
CID 54900981
ethyl 2-acetamido-2-chloroacetate
CID 44557246

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-acetamidopropanoate?
The IUPAC name of ethoxycarbonyl 2-acetamidopropanoate (CID 54522375) is ethoxycarbonyl 2-acetamidopropanoate.
What is the SMILES notation for ethoxycarbonyl 2-acetamidopropanoate?
The canonical SMILES for ethoxycarbonyl 2-acetamidopropanoate is CCOC(=O)OC(=O)C(C)NC(C)=O.
What is the InChIKey of ethoxycarbonyl 2-acetamidopropanoate?
The InChIKey is YQSKCEJSGSYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4-13-8(12)14-7(11)5(2)9-6(3)10/h5H,4H2,1-3H3,(H,9,10).
What are the key properties of ethoxycarbonyl 2-acetamidopropanoate?
ethoxycarbonyl 2-acetamidopropanoate has a molecular weight of 203.19 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-acetamidopropanoate is sourced from PubChem (CID 54522375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).