2-ethoxycarbonylimino-4-phosphonobutanoic acid

C7H12NO7P — CID 175311644

IUPAC2-ethoxycarbonylimino-4-phosphonobutanoic acid
SMILESCCOC(=O)N=C(CCP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H12NO7P/c1-2-15-7(11)8-5(6(9)10)3-4-16(12,13)14/h2-4H2,1H3,(H,9,10)(H2,12,13,14)
InChIKeyREVWFBQALJQRJY-UHFFFAOYSA-N
MW253.15 g/mol
LogP0.24
Rot. Bonds5

About 2-ethoxycarbonylimino-4-phosphonobutanoic acid

2-ethoxycarbonylimino-4-phosphonobutanoic acid (PubChem CID 175311644) has the molecular formula C7H12NO7P and a molecular weight of 253.15 g/mol. Its IUPAC name is 2-ethoxycarbonylimino-4-phosphonobutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonylimino-4-phosphonobutanoic acid
PubChem CID175311644
Molecular FormulaC7H12NO7P
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name2-ethoxycarbonylimino-4-phosphonobutanoic acid
SMILESCCOC(=O)N=C(CCP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H12NO7P/c1-2-15-7(11)8-5(6(9)10)3-4-16(12,13)14/h2-4H2,1H3,(H,9,10)(H2,12,13,14)
InChIKeyREVWFBQALJQRJY-UHFFFAOYSA-N
XLogP0.24
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
CID 175381791
ethyl 4-chloro-2-ethoxycarbonyliminobutanoate
CID 175311621
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
ethyl N-ethoxycarbonylbutanimidate
CID 86637971
(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
CID 95731877
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
CID 13482927
ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2779778
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
3-phosphonopropanoic acid;zirconium
CID 88720720
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylimino-4-phosphonobutanoic acid?
The IUPAC name of 2-ethoxycarbonylimino-4-phosphonobutanoic acid (CID 175311644) is 2-ethoxycarbonylimino-4-phosphonobutanoic acid.
What is the SMILES notation for 2-ethoxycarbonylimino-4-phosphonobutanoic acid?
The canonical SMILES for 2-ethoxycarbonylimino-4-phosphonobutanoic acid is CCOC(=O)N=C(CCP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-ethoxycarbonylimino-4-phosphonobutanoic acid?
The InChIKey is REVWFBQALJQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO7P/c1-2-15-7(11)8-5(6(9)10)3-4-16(12,13)14/h2-4H2,1H3,(H,9,10)(H2,12,13,14).
What are the key properties of 2-ethoxycarbonylimino-4-phosphonobutanoic acid?
2-ethoxycarbonylimino-4-phosphonobutanoic acid has a molecular weight of 253.15 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylimino-4-phosphonobutanoic acid is sourced from PubChem (CID 175311644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).