ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate

C9H15NO5 — CID 11096045

IUPACethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
SMILESCCOC(=O)N[C@H](C(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-8(12)7(6(3)11)10-9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,13)/t7-/m1/s1
InChIKeyPKMNUEHYEDZBIH-SSDOTTSWSA-N
MW217.22 g/mol
LogP0.25
Rot. Bonds5

About ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate

ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate (PubChem CID 11096045) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
PubChem CID11096045
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
SMILESCCOC(=O)N[C@H](C(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-8(12)7(6(3)11)10-9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,13)/t7-/m1/s1
InChIKeyPKMNUEHYEDZBIH-SSDOTTSWSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.25
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 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
diethyl 2-(butanoylamino)propanedioate
CID 13130446
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate (CID 11096045) is ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate is CCOC(=O)N[C@H](C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate?
The InChIKey is PKMNUEHYEDZBIH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-14-8(12)7(6(3)11)10-9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,13)/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate?
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate has a molecular weight of 217.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate is sourced from PubChem (CID 11096045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).