1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid

C7H12NO5P — CID 10353437

IUPAC1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid
SMILESNC1(C(=O)O)CC(=CCP(=O)(O)O)C1
InChIInChI=1S/C7H12NO5P/c8-7(6(9)10)3-5(4-7)1-2-14(11,12)13/h1H,2-4,8H2,(H,9,10)(H2,11,12,13)/b5-1-
InChIKeyKGAUVJSJXJWWGA-KTAJNNJTSA-N
MW221.15 g/mol
LogP-0.33
Rot. Bonds3

About 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid

1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid (PubChem CID 10353437) has the molecular formula C7H12NO5P and a molecular weight of 221.15 g/mol. Its IUPAC name is 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid
PubChem CID10353437
Molecular FormulaC7H12NO5P
Molecular Weight221.15 g/mol
Exact Mass221.05
IUPAC Name1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid
SMILESNC1(C(=O)O)CC(=CCP(=O)(O)O)C1
InChIInChI=1S/C7H12NO5P/c8-7(6(9)10)3-5(4-7)1-2-14(11,12)13/h1H,2-4,8H2,(H,9,10)(H2,11,12,13)/b5-1-
InChIKeyKGAUVJSJXJWWGA-KTAJNNJTSA-N
XLogP-0.33
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(phosphonomethylene)cyclobutane-1-carboxylic acid
CID 126582
1-Amino-3-phosphono-3-cyclopentene-1-carboxylic acid
CID 10262421
1-Amino-3-phosphono-2-cyclopentene-1-carboxylic acid
CID 10375719
1-Amino-3-ethylidenecyclobutane-1-carboxylic acid
CID 163925768
(1R)-1-amino-3-[hydroxy(methyl)phosphoryl]cyclopent-2-ene-1-carboxylic acid
CID 91898950

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid (CID 10353437) is 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid is NC1(C(=O)O)CC(=CCP(=O)(O)O)C1.
What is the InChIKey of 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid?
The InChIKey is KGAUVJSJXJWWGA-KTAJNNJTSA-N. The full InChI is InChI=1S/C7H12NO5P/c8-7(6(9)10)3-5(4-7)1-2-14(11,12)13/h1H,2-4,8H2,(H,9,10)(H2,11,12,13)/b5-1-.
What are the key properties of 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid?
1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid has a molecular weight of 221.15 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-phosphonoethylidene)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 10353437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).