methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate

C9H14N2O5 — CID 76557921

IUPACmethyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
SMILESCCOC(=O)NC(=O)C(C(=O)OC)=C(C)N
InChIInChI=1S/C9H14N2O5/c1-4-16-9(14)11-7(12)6(5(2)10)8(13)15-3/h4,10H2,1-3H3,(H,11,12,14)
InChIKeyQFAGLRMDSRTQFC-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.34
Rot. Bonds3

About methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate

methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate (PubChem CID 76557921) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
PubChem CID76557921
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Namemethyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate
SMILESCCOC(=O)NC(=O)C(C(=O)OC)=C(C)N
InChIInChI=1S/C9H14N2O5/c1-4-16-9(14)11-7(12)6(5(2)10)8(13)15-3/h4,10H2,1-3H3,(H,11,12,14)
InChIKeyQFAGLRMDSRTQFC-UHFFFAOYSA-N
XLogP-0.34
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-3-amino-2-(1-methoxyethyl)but-2-enoyl]carbamate
CID 59158994
methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-hydroxycarbamate
CID 11510
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
CID 5243970
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
CID 88818502
CID 88818502
ethyl N-[2-(ethoxymethyl)prop-2-enoyl]carbamate
CID 141383957
(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
CID 87102957
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate?
The IUPAC name of methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate (CID 76557921) is methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate.
What is the SMILES notation for methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate?
The canonical SMILES for methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate is CCOC(=O)NC(=O)C(C(=O)OC)=C(C)N.
What is the InChIKey of methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate?
The InChIKey is QFAGLRMDSRTQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-4-16-9(14)11-7(12)6(5(2)10)8(13)15-3/h4,10H2,1-3H3,(H,11,12,14).
What are the key properties of methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate?
methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate has a molecular weight of 230.22 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(ethoxycarbonylcarbamoyl)but-2-enoate is sourced from PubChem (CID 76557921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).