ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate

C12H22NO7P — CID 175381791

IUPACethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
SMILESCCOC(=O)N=C(CC[P@](=O)(OC)OCC)C(=O)OCC
InChIInChI=1S/C12H22NO7P/c1-5-18-11(14)10(13-12(15)19-6-2)8-9-21(16,17-4)20-7-3/h5-9H2,1-4H3/t21-/m0/s1
InChIKeyNQYNGGRSTOGTOZ-NRFANRHFSA-N
MW323.28 g/mol
LogP2.41
Rot. Bonds9

About ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate

ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate (PubChem CID 175381791) has the molecular formula C12H22NO7P and a molecular weight of 323.28 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
PubChem CID175381791
Molecular FormulaC12H22NO7P
Molecular Weight323.28 g/mol
Exact Mass323.11
IUPAC Nameethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
SMILESCCOC(=O)N=C(CC[P@](=O)(OC)OCC)C(=O)OCC
InChIInChI=1S/C12H22NO7P/c1-5-18-11(14)10(13-12(15)19-6-2)8-9-21(16,17-4)20-7-3/h5-9H2,1-4H3/t21-/m0/s1
InChIKeyNQYNGGRSTOGTOZ-NRFANRHFSA-N
XLogP2.41
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-chloro-2-ethoxycarbonyliminobutanoate
CID 175311621
2-ethoxycarbonylimino-4-phosphonobutanoic acid
CID 175311644
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
4-diethoxyphosphoryl-1-hydroxybutan-2-one
CID 11009594
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
2-[ethoxy(methoxy)phosphoryl]ethyl prop-2-enoate
CID 164896517
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
ethyl 2-diethoxyphosphorylacetate
CID 10911236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate?
The IUPAC name of ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate (CID 175381791) is ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate.
What is the SMILES notation for ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate?
The canonical SMILES for ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate is CCOC(=O)N=C(CC[P@](=O)(OC)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate?
The InChIKey is NQYNGGRSTOGTOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C12H22NO7P/c1-5-18-11(14)10(13-12(15)19-6-2)8-9-21(16,17-4)20-7-3/h5-9H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate?
ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate has a molecular weight of 323.28 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate is sourced from PubChem (CID 175381791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).