ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate

C9H14N2O6 — CID 151456777

IUPACethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)CC(N)=O)C(=O)OCC
InChIInChI=1S/C9H14N2O6/c1-3-16-8(14)11(9(15)17-4-2)7(13)5-6(10)12/h3-5H2,1-2H3,(H2,10,12)
InChIKeyPHPRVXOBLOAWSH-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.00
Rot. Bonds4

About ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate

ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate (PubChem CID 151456777) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate.

Molecular Properties

Compound Nameethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate
PubChem CID151456777
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Nameethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)CC(N)=O)C(=O)OCC
InChIInChI=1S/C9H14N2O6/c1-3-16-8(14)11(9(15)17-4-2)7(13)5-6(10)12/h3-5H2,1-2H3,(H2,10,12)
InChIKeyPHPRVXOBLOAWSH-UHFFFAOYSA-N
XLogP0.00
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-acetyl-N-ethoxycarbonylcarbamate
CID 4688283
ethyl N,N-diaminocarbamate
CID 54365685
ethyl N-acetyl-N-propanoylcarbamate
CID 121227334
ethyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103104222
ethyl N-(1-amino-1-hydroxy-2-methylpropan-2-yl)oxycarbonyl-N-carbamoylcarbamate
CID 141080715
ethyl N-bromo-N-carbamoylcarbamate
CID 122363823
ethyl N-(ethoxycarbonylamino)-N-(1-methylcyclohexyl)carbamate
CID 71507095
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
ethyl N-[ethoxycarbonyl(methoxy)amino]-N-methoxycarbamate
CID 86250669
CID 175796855
CID 175796855
ethyl carbamate
CID 158786750
ethyl carbamate
CID 21202847

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate?
The IUPAC name of ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate (CID 151456777) is ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate.
What is the SMILES notation for ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate?
The canonical SMILES for ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate is CCOC(=O)N(C(=O)CC(N)=O)C(=O)OCC.
What is the InChIKey of ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate?
The InChIKey is PHPRVXOBLOAWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-3-16-8(14)11(9(15)17-4-2)7(13)5-6(10)12/h3-5H2,1-2H3,(H2,10,12).
What are the key properties of ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate?
ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate has a molecular weight of 246.22 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate is sourced from PubChem (CID 151456777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).