ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate

C12H19NO5 — CID 69183026

IUPACethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)CC(=O)NCC1(C(=O)OCC)CC1
InChIInChI=1S/C12H19NO5/c1-3-17-10(15)7-9(14)13-8-12(5-6-12)11(16)18-4-2/h3-8H2,1-2H3,(H,13,14)
InChIKeyNWJDKIFREYUADN-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.40
Rot. Bonds7

About ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate

ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate (PubChem CID 69183026) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
PubChem CID69183026
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)CC(=O)NCC1(C(=O)OCC)CC1
InChIInChI=1S/C12H19NO5/c1-3-17-10(15)7-9(14)13-8-12(5-6-12)11(16)18-4-2/h3-8H2,1-2H3,(H,13,14)
InChIKeyNWJDKIFREYUADN-UHFFFAOYSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.40
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 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
CID 110474208
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
CID 15937007
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate
CID 139604815
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
N-[(1-acetylcyclopropyl)methyl]-3-oxobutanamide
CID 170262163
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
CID 86326306
diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
CID 159778737

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate (CID 69183026) is ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate is CCOC(=O)CC(=O)NCC1(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is NWJDKIFREYUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-17-10(15)7-9(14)13-8-12(5-6-12)11(16)18-4-2/h3-8H2,1-2H3,(H,13,14).
What are the key properties of ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate?
ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 69183026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).