[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid

C9H14N2O4 — CID 166694228

IUPAC[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid
SMILESCCOC(=O)C1CC(=NN(C)C(=O)O)C1
InChIInChI=1S/C9H14N2O4/c1-3-15-8(12)6-4-7(5-6)10-11(2)9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/b10-7-
InChIKeyCTKQHMBEBOPCLM-YFHOEESVSA-N
MW214.22 g/mol
LogP0.93
Rot. Bonds3

About [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid

[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid (PubChem CID 166694228) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid.

Molecular Properties

Compound Name[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid
PubChem CID166694228
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid
SMILESCCOC(=O)C1CC(=NN(C)C(=O)O)C1
InChIInChI=1S/C9H14N2O4/c1-3-15-8(12)6-4-7(5-6)10-11(2)9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/b10-7-
InChIKeyCTKQHMBEBOPCLM-YFHOEESVSA-N
XLogP0.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 143769364
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
(2Z)-2-(3-ethoxycarbonylcyclopentylidene)acetic acid
CID 70300017

Frequently Asked Questions

What is the IUPAC name of [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid?
The IUPAC name of [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid (CID 166694228) is [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid.
What is the SMILES notation for [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid?
The canonical SMILES for [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid is CCOC(=O)C1CC(=NN(C)C(=O)O)C1.
What is the InChIKey of [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid?
The InChIKey is CTKQHMBEBOPCLM-YFHOEESVSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-15-8(12)6-4-7(5-6)10-11(2)9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/b10-7-.
What are the key properties of [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid?
[(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid has a molecular weight of 214.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-ethoxycarbonylcyclobutylidene)amino]-methylcarbamic acid is sourced from PubChem (CID 166694228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).