ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate

C12H25NO8P2 — CID 134917403

IUPACethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
SMILESCCOC(=O)N=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H25NO8P2/c1-6-17-11(14)13-12(22(15,18-7-2)19-8-3)23(16,20-9-4)21-10-5/h6-10H2,1-5H3
InChIKeyZSZULPBEWRLLAN-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.03
Rot. Bonds11

About ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate

ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate (PubChem CID 134917403) has the molecular formula C12H25NO8P2 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
PubChem CID134917403
Molecular FormulaC12H25NO8P2
Molecular Weight373.28 g/mol
Exact Mass373.11
IUPAC Nameethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
SMILESCCOC(=O)N=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H25NO8P2/c1-6-17-11(14)13-12(22(15,18-7-2)19-8-3)23(16,20-9-4)21-10-5/h6-10H2,1-5H3
InChIKeyZSZULPBEWRLLAN-UHFFFAOYSA-N
XLogP4.03
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate
CID 14245746
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
CID 175381791
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2779778
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
CID 13482927
bis(diethoxyphosphoryl)methanimine
CID 87803281
ethyl N-ethoxycarbonylbutanimidate
CID 86637971
2-ethoxycarbonylimino-4-phosphonobutanoic acid
CID 175311644
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
ethyl (E)-3-chloro-3-diethoxyphosphoryl-2-hydroxyprop-2-enoate
CID 13428132
[(E)-but-2-enyl] diethoxyphosphorylformate
CID 122649345

Frequently Asked Questions

What is the IUPAC name of ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate?
The IUPAC name of ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate (CID 134917403) is ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate.
What is the SMILES notation for ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate?
The canonical SMILES for ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate is CCOC(=O)N=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate?
The InChIKey is ZSZULPBEWRLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO8P2/c1-6-17-11(14)13-12(22(15,18-7-2)19-8-3)23(16,20-9-4)21-10-5/h6-10H2,1-5H3.
What are the key properties of ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate?
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate has a molecular weight of 373.28 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate is sourced from PubChem (CID 134917403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).