ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate

C9H14N2O6 — CID 87865362

IUPACethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(=O)C(C)=O
InChIInChI=1S/C9H14N2O6/c1-4-16-8(14)10-11(7(13)6(3)12)9(15)17-5-2/h4-5H2,1-3H3,(H,10,14)
InChIKeyLTYGFOSDBNLXMH-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.22
Rot. Bonds3

About ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate

ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate (PubChem CID 87865362) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
PubChem CID87865362
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(=O)C(C)=O
InChIInChI=1S/C9H14N2O6/c1-4-16-8(14)10-11(7(13)6(3)12)9(15)17-5-2/h4-5H2,1-3H3,(H,10,14)
InChIKeyLTYGFOSDBNLXMH-UHFFFAOYSA-N
XLogP0.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387
ethyl N-(ethoxycarbonylamino)-N-[(2R)-3-oxobutan-2-yl]carbamate
CID 101184961
ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
CID 135033411
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 135056008
ethyl 2,2-bis[ethoxycarbonyl-(ethoxycarbonylamino)amino]-3-oxobutanoate
CID 101466213
butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate
CID 141225317
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-3-oxopentan-2-yl)carbamate
CID 11254332
ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
CID 141261132
ethyl N-acetyl-N-ethoxycarbonylcarbamate
CID 4688283
ethyl N-(ethoxycarbonylamino)-N-(1-methylcyclohexyl)carbamate
CID 71507095
ethyl N,N-diaminocarbamate
CID 54365685
ethyl N-hydroxycarbamate
CID 11510

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate (CID 87865362) is ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate is CCOC(=O)NN(C(=O)OCC)C(=O)C(C)=O.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate?
The InChIKey is LTYGFOSDBNLXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-4-16-8(14)10-11(7(13)6(3)12)9(15)17-5-2/h4-5H2,1-3H3,(H,10,14).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate?
ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate has a molecular weight of 246.22 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate is sourced from PubChem (CID 87865362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).