2-(1-amino-2-cyclopropylethylidene)propanedioic acid

C8H11NO4 — CID 142720029

IUPAC2-(1-amino-2-cyclopropylethylidene)propanedioic acid
SMILESNC(CC1CC1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO4/c9-5(3-4-1-2-4)6(7(10)11)8(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)
InChIKeyFXDCBWIOVLFPJF-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.17
Rot. Bonds4

About 2-(1-amino-2-cyclopropylethylidene)propanedioic acid

2-(1-amino-2-cyclopropylethylidene)propanedioic acid (PubChem CID 142720029) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(1-amino-2-cyclopropylethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(1-amino-2-cyclopropylethylidene)propanedioic acid
PubChem CID142720029
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-(1-amino-2-cyclopropylethylidene)propanedioic acid
SMILESNC(CC1CC1)=C(C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO4/c9-5(3-4-1-2-4)6(7(10)11)8(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)
InChIKeyFXDCBWIOVLFPJF-UHFFFAOYSA-N
XLogP0.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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CID 90972731
2-cyclopropylethanethioamide
CID 22140960
3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid
CID 147141852
4-amino-1-cyclopropylpent-3-en-2-one
CID 130732609
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
3-cyclohexyl-2-oxopropanoic acid
CID 160850076
(E)-3-[[4-[(E)-2-acetyl-3-hydroxybut-2-enyl]cyclohexyl]methyl]-4-hydroxypent-3-en-2-one
CID 6993330
cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076
2-[4-(hydrazinylmethyl)cyclohexyl]acetic acid;hydrochloride
CID 118342954

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-cyclopropylethylidene)propanedioic acid?
The IUPAC name of 2-(1-amino-2-cyclopropylethylidene)propanedioic acid (CID 142720029) is 2-(1-amino-2-cyclopropylethylidene)propanedioic acid.
What is the SMILES notation for 2-(1-amino-2-cyclopropylethylidene)propanedioic acid?
The canonical SMILES for 2-(1-amino-2-cyclopropylethylidene)propanedioic acid is NC(CC1CC1)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-amino-2-cyclopropylethylidene)propanedioic acid?
The InChIKey is FXDCBWIOVLFPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c9-5(3-4-1-2-4)6(7(10)11)8(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13).
What are the key properties of 2-(1-amino-2-cyclopropylethylidene)propanedioic acid?
2-(1-amino-2-cyclopropylethylidene)propanedioic acid has a molecular weight of 185.18 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-cyclopropylethylidene)propanedioic acid is sourced from PubChem (CID 142720029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).